4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one

C16H15FN4O — CID 137129940

IUPAC4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
SMILESO=C1N/C(=N\Cc2ccccc2)NC(c2ccc(F)cc2)N1
InChIInChI=1S/C16H15FN4O/c17-13-8-6-12(7-9-13)14-19-15(21-16(22)20-14)18-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H3,18,19,20,21,22)
InChIKeyQNLFKEWBHVIXHJ-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.28
Rot. Bonds3

About 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one

4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one (PubChem CID 137129940) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
PubChem CID137129940
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
SMILESO=C1N/C(=N\Cc2ccccc2)NC(c2ccc(F)cc2)N1
InChIInChI=1S/C16H15FN4O/c17-13-8-6-12(7-9-13)14-19-15(21-16(22)20-14)18-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H3,18,19,20,21,22)
InChIKeyQNLFKEWBHVIXHJ-UHFFFAOYSA-N
XLogP2.28
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione
CID 135416868
methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181374
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
(4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800551
(4R,5S)-N-[(3,4-difluorophenyl)methyl]-4,5-diphenylimidazolidin-2-imine
CID 135412930
2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7028692
1-N,3-N-bis[(4-fluorophenyl)methyl]isoindole-1,3-diimine
CID 135575783
(3R,4R)-3-(4-fluorophenyl)-4-(2-phenylethyl)oxan-2-one
CID 134918332
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
(4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine
CID 163629733
2-benzylimino-5-ethyl-1,3-thiazolidin-4-one
CID 137289996
2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one
CID 58122433

Frequently Asked Questions

What is the IUPAC name of 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one?
The IUPAC name of 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one (CID 137129940) is 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one.
What is the SMILES notation for 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one?
The canonical SMILES for 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one is O=C1N/C(=N\Cc2ccccc2)NC(c2ccc(F)cc2)N1.
What is the InChIKey of 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one?
The InChIKey is QNLFKEWBHVIXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c17-13-8-6-12(7-9-13)14-19-15(21-16(22)20-14)18-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H3,18,19,20,21,22).
What are the key properties of 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one?
4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one has a molecular weight of 298.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one is sourced from PubChem (CID 137129940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).