2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide

C15H10BrFN2O — CID 96533894

IUPAC2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide
SMILESN#C[C@@H](NC(=O)c1ccccc1Br)c1ccccc1F
InChIInChI=1S/C15H10BrFN2O/c16-12-7-3-1-5-10(12)15(20)19-14(9-18)11-6-2-4-8-13(11)17/h1-8,14H,(H,19,20)/t14-/m1/s1
InChIKeyVSFKMYIGLZSFFO-CQSZACIVSA-N
MW333.16 g/mol
LogP3.58
Rot. Bonds3

About 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide

2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide (PubChem CID 96533894) has the molecular formula C15H10BrFN2O and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide
PubChem CID96533894
Molecular FormulaC15H10BrFN2O
Molecular Weight333.16 g/mol
Exact Mass332.00
IUPAC Name2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide
SMILESN#C[C@@H](NC(=O)c1ccccc1Br)c1ccccc1F
InChIInChI=1S/C15H10BrFN2O/c16-12-7-3-1-5-10(12)15(20)19-14(9-18)11-6-2-4-8-13(11)17/h1-8,14H,(H,19,20)/t14-/m1/s1
InChIKeyVSFKMYIGLZSFFO-CQSZACIVSA-N
XLogP3.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 56516161
(2R)-N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methylbutanamide
CID 95617372
N-[cyano-(2-fluorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 56784288
N-[cyano(thiophen-2-yl)methyl]-2-fluorobenzamide
CID 13075817
3-bromo-N-[cyano-(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 56572153
N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide
CID 97051265
N-[cyano-(2-fluorophenyl)methyl]-4-cyclohexylbenzamide
CID 56516675
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
N-[cyano-(2-fluorophenyl)methyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 56572373
(2R)-2-(2-fluorophenyl)-2-(methylamino)acetonitrile
CID 28520327
N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methyl-5-phenyl-1,3-oxazole-4-carboxamide
CID 99854848

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide?
The IUPAC name of 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide (CID 96533894) is 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide?
The canonical SMILES for 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide is N#C[C@@H](NC(=O)c1ccccc1Br)c1ccccc1F.
What is the InChIKey of 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide?
The InChIKey is VSFKMYIGLZSFFO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H10BrFN2O/c16-12-7-3-1-5-10(12)15(20)19-14(9-18)11-6-2-4-8-13(11)17/h1-8,14H,(H,19,20)/t14-/m1/s1.
What are the key properties of 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide?
2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide has a molecular weight of 333.16 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 96533894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).