N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide

C16H13FN2O — CID 78631291

IUPACN-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C#N)c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FN2O/c1-11-3-2-4-13(9-11)16(20)19-15(10-18)12-5-7-14(17)8-6-12/h2-9,15H,1H3,(H,19,20)
InChIKeySGWOXFAALPGSGW-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.13
Rot. Bonds3

About N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide

N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide (PubChem CID 78631291) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide
PubChem CID78631291
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC NameN-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C#N)c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FN2O/c1-11-3-2-4-13(9-11)16(20)19-15(10-18)12-5-7-14(17)8-6-12/h2-9,15H,1H3,(H,19,20)
InChIKeySGWOXFAALPGSGW-UHFFFAOYSA-N
XLogP3.13
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide
CID 82123290
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 9246130
N-[cyano-(4-fluorophenyl)methyl]benzamide
CID 78631246
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylbenzamide
CID 46828410
N-[cyano-(4-methylphenyl)methyl]-3-(dimethylamino)benzamide
CID 110664187
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9246301
N-[cyano-(2-methylphenyl)methyl]-3-fluorobenzamide
CID 82123284
N-cyano-3-methylbenzamide
CID 79195079
N-[cyano(phenyl)methyl]-4-methylbenzamide
CID 10399858
N-[cyano-(2-methylphenyl)methyl]-4-fluorobenzamide
CID 82123285
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide?
The IUPAC name of N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide (CID 78631291) is N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide.
What is the SMILES notation for N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide?
The canonical SMILES for N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C#N)c2ccc(F)cc2)c1.
What is the InChIKey of N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide?
The InChIKey is SGWOXFAALPGSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-11-3-2-4-13(9-11)16(20)19-15(10-18)12-5-7-14(17)8-6-12/h2-9,15H,1H3,(H,19,20).
What are the key properties of N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide?
N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide has a molecular weight of 268.29 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 78631291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).