Molecular formula
C18H12BrFN2O4

SMILES
COC1=C(C=C(C=C1)Br)/C=C/2\C(=O)NC(=O)N(C2=O)C3=CC=CC=C3F

Fragrance
Odorless	47.54%
Bitter	25.67%
Fruity	25.46%
Grape	23.8%
Sweet	22.51%
Spicy	21.89%
Burnt	20.78%
Phenolic	18.55%
Savory	18.15%
Citrus	17.32%

 

Flavor
Bitter	92.98%
Odorless	31.14%
Nitrile	19.55%
Cedarleaf	18.89%
Sweet-like	18.85%
Bland	18.29%
Very strong	18.27%
Lovage	18.24%
Indole	18.03%
Bread crust	17.99%

 

Odor impact est.
Odorless

XLogP3-AA
3.5

pKa est.
5.67 (weak acid)

Molecular weight
419.2 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
610°C

Flash point

• 204.23 ˚C est.

The compound (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is primarily of interest as a synthetic building block in pharmaceutical research, serving as an advanced heterocyclic intermediate and a scaffold for medicinal chemistry libraries. It is commonly evaluated as an intermediate for the preparation of novel drug candidates and related diazinane-trione derivatives. In industrial manufacturing, it may be used in bespoke synthesis workflows to access targeted heterocyclic structures. In materials science and coatings, the aryl-containing diazinane-trione core could be explored as a building block for specialty polymers or coating chemistries, while any such use would depend on formulation constraints and regulatory compliance. In academic and industrial R&D, it supports SAR exploration and functionalization of the core to broaden chemical space. CAS number:

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	4.27
methanol	4.43
isopropanol	1.95
water	0.01
ethyl acetate	16.72
n-propanol	3.27
acetone	27.57
n-butanol	2.14
acetonitrile	16.46
DMF	73.03
toluene	1.7
isobutanol	1.88
1,4-dioxane	20.88
methyl acetate	23.5
THF	77.1
2-butanone	26.01
n-pentanol	1.85
sec-butanol	2.34
n-hexane	0.04
ethylene glycol	1.88
NMP	109.23
cyclohexane	0.08
DMSO	75.47
n-butyl acetate	8.43
n-octanol	0.52
chloroform	15.66
n-propyl acetate	11.19
acetic acid	21.41
dichloromethane	25.5
cyclohexanone	28.04
propylene glycol	1.92
isopropyl acetate	7.89
DMAc	135.41
2-ethoxyethanol	16.08
isopentanol	1.97
n-heptane	0.05
ethyl formate	14.02
1,2-dichloroethane	13.16
n-hexanol	1.2
2-methoxyethanol	27.41
isobutyl acetate	4.07
tetrachloromethane	0.67
n-pentyl acetate	3.42
transcutol	23.77
n-heptanol	0.83
ethylbenzene	1.02
MIBK	5.43
2-propoxyethanol	16.74
tert-butanol	2.12
MTBE	2.39
2-butoxyethanol	7.56
propionic acid	8.66
o-xylene	1.27
formic acid	11.24
diethyl ether	3.53
m-xylene	0.9
p-xylene	1.46
chlorobenzene	3.69
dimethyl carbonate	20.85
n-octane	0.02
formamide	27.23
cyclopentanone	57.14
2-pentanone	12.29
anisole	9.39
cyclopentyl methyl ether	7.89
gamma-butyrolactone	71.12
1-methoxy-2-propanol	15.66
pyridine	25.75
3-pentanone	10.68
furfural	58.29
n-dodecane	0.04
diethylene glycol	15.1
diisopropyl ether	0.6
tert-amyl alcohol	2.47
acetylacetone	29.46
n-hexadecane	0.04
acetophenone	14.66
methyl propionate	20.69
isopentyl acetate	6.42
trichloroethylene	36.12
n-nonanol	0.65
cyclohexanol	2.24
benzyl alcohol	8.25
2-ethylhexanol	1.17
isooctanol	0.87
dipropyl ether	2.87
1,2-dichlorobenzene	4.39
ethyl lactate	9.69
propylene carbonate	27.74
n-methylformamide	29.31
2-pentanol	1.09
n-pentane	0.04
1-propoxy-2-propanol	9.91
1-methoxy-2-propyl acetate	17.93
2-(2-methoxypropoxy) propanol	13.59
mesitylene	0.48
ε-caprolactone	27.83
p-cymene	0.89
epichlorohydrin	70.02
1,1,1-trichloroethane	5.85
2-aminoethanol	3.67
morpholine-4-carbaldehyde	73.49
sulfolane	88.46
2,2,4-trimethylpentane	0.04
2-methyltetrahydrofuran	18.85
n-hexyl acetate	3.12
isooctane	0.02
2-(2-butoxyethoxy)ethanol	11.68
sec-butyl acetate	5.92
tert-butyl acetate	6.87
decalin	0.07
glycerin	6.42
diglyme	30.63
acrylic acid	11.76
isopropyl myristate	1.74
n-butyric acid	9.15
acetyl acetate	14.66
di(2-ethylhexyl) phthalate	4.01
ethyl propionate	13.01
nitromethane	76.16
1,2-diethoxyethane	7.03
benzonitrile	9.2
trioctyl phosphate	1.85
1-bromopropane	3.39
gamma-valerolactone	79.97
n-decanol	0.56
triethyl phosphate	7.03
4-methyl-2-pentanol	0.79
propionitrile	9.98
vinylene carbonate	24.42
1,1,2-trichlorotrifluoroethane	49.28
DMS	10.91
cumene	0.69
2-octanol	0.45
2-hexanone	9.57
octyl acetate	2.48
limonene	1.1
1,2-dimethoxyethane	34.23
ethyl orthosilicate	5.19
tributyl phosphate	2.78
diacetone alcohol	11.72
N,N-dimethylaniline	5.53
acrylonitrile	18.86
aniline	6.1
1,3-propanediol	5.42
bromobenzene	3.2
dibromomethane	9.41
1,1,2,2-tetrachloroethane	20.82
2-methyl-cyclohexyl acetate	7.75
tetrabutyl urea	5.15
diisobutyl methanol	0.77
2-phenylethanol	6.75
styrene	1.66
dioctyl adipate	5.42
dimethyl sulfate	40.7
ethyl butyrate	9.95
methyl lactate	17.72
butyl lactate	5.22
diethyl carbonate	9.02
propanediol butyl ether	4.02
triethyl orthoformate	7.38
p-tert-butyltoluene	0.77
methyl 4-tert-butylbenzoate	10.14
morpholine	28.06
tert-butylamine	0.79
n-dodecanol	0.47
dimethoxymethane	37.83
ethylene carbonate	17.99
cyrene	24.72
2-ethoxyethyl acetate	9.58
2-ethylhexyl acetate	5.07
1,2,4-trichlorobenzene	8.22
4-methylpyridine	18.73
dibutyl ether	1.32
2,6-dimethyl-4-heptanol	0.77
DEF	23.72
dimethyl isosorbide	30.72
tetrachloroethylene	9.17
eugenol	10.59
triacetin	10.61
span 80	6.68
1,4-butanediol	2.29
1,1-dichloroethane	7.14
2-methyl-1-pentanol	2.08
methyl formate	25.72
2-methyl-1-butanol	2.12
n-decane	0.05
butyronitrile	6.79
3,7-dimethyl-1-octanol	0.82
1-chlorooctane	0.3
1-chlorotetradecane	0.19
n-nonane	0.03
undecane	0.04
tert-butylcyclohexane	0.05
cyclooctane	0.03
cyclopentanol	4.57
tetrahydropyran	9.05
tert-amyl methyl ether	2.66
2,5,8-trioxanonane	25.05
1-hexene	0.39
2-isopropoxyethanol	8.74
2,2,2-trifluoroethanol	9.45
methyl butyrate	16.68

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