N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide

C16H12F2N2O — CID 82797666

IUPACN-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2ccc(CC#N)cc2)c1F
InChIInChI=1S/C16H12F2N2O/c1-10-2-7-13(17)14(15(10)18)16(21)20-12-5-3-11(4-6-12)8-9-19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyMGQWZSKGQSAQQH-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.59
Rot. Bonds3

About N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide

N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide (PubChem CID 82797666) has the molecular formula C16H12F2N2O and a molecular weight of 286.28 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide
PubChem CID82797666
Molecular FormulaC16H12F2N2O
Molecular Weight286.28 g/mol
Exact Mass286.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2ccc(CC#N)cc2)c1F
InChIInChI=1S/C16H12F2N2O/c1-10-2-7-13(17)14(15(10)18)16(21)20-12-5-3-11(4-6-12)8-9-19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyMGQWZSKGQSAQQH-UHFFFAOYSA-N
XLogP3.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(bromomethyl)phenyl]-2,6-difluoro-3-methylbenzamide
CID 82819010
N-[4-(cyanomethyl)phenyl]-2-fluoro-5-methylbenzamide
CID 62515692
2-amino-N-[4-(cyanomethyl)phenyl]-6-methylbenzamide
CID 62301838
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
N-[4-(cyanomethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 60682495
N-[4-(cyanomethyl)phenyl]-3-fluoro-2-(methylamino)benzamide
CID 62662482
3-amino-N-(4-ethylphenyl)-2,6-difluorobenzamide
CID 79773210
2,6-difluoro-3-methyl-N-(1H-pyrazol-4-yl)benzamide
CID 82816091
N-(5-cyano-2-methylphenyl)-2,6-difluoro-3-methylbenzamide
CID 82797664
N-[4-(cyanomethyl)phenyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 35708143
N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 19062669
N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 79026221

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide (CID 82797666) is N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide is Cc1ccc(F)c(C(=O)Nc2ccc(CC#N)cc2)c1F.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide?
The InChIKey is MGQWZSKGQSAQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O/c1-10-2-7-13(17)14(15(10)18)16(21)20-12-5-3-11(4-6-12)8-9-19/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide?
N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide has a molecular weight of 286.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 82797666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).