N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide

C16H13FN2O — CID 82123290

IUPACN-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide
SMILESCc1ccc(C(C#N)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H13FN2O/c1-11-5-7-12(8-6-11)15(10-18)19-16(20)13-3-2-4-14(17)9-13/h2-9,15H,1H3,(H,19,20)
InChIKeyJLGCBTWCKLFDRJ-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.13
Rot. Bonds3

About N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide

N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide (PubChem CID 82123290) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide
PubChem CID82123290
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC NameN-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide
SMILESCc1ccc(C(C#N)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H13FN2O/c1-11-5-7-12(8-6-11)15(10-18)19-16(20)13-3-2-4-14(17)9-13/h2-9,15H,1H3,(H,19,20)
InChIKeyJLGCBTWCKLFDRJ-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-fluorophenyl)methyl]-3-methylbenzamide
CID 78631291
N-[cyano-(4-methylphenyl)methyl]-3-(dimethylamino)benzamide
CID 110664187
N-[cyano-(2-methylphenyl)methyl]-3-fluorobenzamide
CID 82123284
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 9246130
N-[cyano-(4-fluorophenyl)methyl]benzamide
CID 78631246
N-[cyano(phenyl)methyl]-4-methylbenzamide
CID 10399858
N-[cyano(pyridin-2-yl)methyl]-3-fluorobenzamide
CID 82120265
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
N-but-3-yn-2-yl-3-fluorobenzamide
CID 114389984
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9246301
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-fluorobenzamide
CID 841056
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide?
The IUPAC name of N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide (CID 82123290) is N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide?
The canonical SMILES for N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide is Cc1ccc(C(C#N)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide?
The InChIKey is JLGCBTWCKLFDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-11-5-7-12(8-6-11)15(10-18)19-16(20)13-3-2-4-14(17)9-13/h2-9,15H,1H3,(H,19,20).
What are the key properties of N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide?
N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide 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-methylphenyl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 82123290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).