3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile

C17H15FN2O — CID 62969511

IUPAC3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
SMILESCC(=O)c1ccc(N(C)Cc2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C17H15FN2O/c1-12(21)15-6-7-17(16(18)9-15)20(2)11-14-5-3-4-13(8-14)10-19/h3-9H,11H2,1-2H3
InChIKeyOYIJQJCTQUHWSK-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.54
Rot. Bonds4

About 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile

3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile (PubChem CID 62969511) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
PubChem CID62969511
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
SMILESCC(=O)c1ccc(N(C)Cc2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C17H15FN2O/c1-12(21)15-6-7-17(16(18)9-15)20(2)11-14-5-3-4-13(8-14)10-19/h3-9H,11H2,1-2H3
InChIKeyOYIJQJCTQUHWSK-UHFFFAOYSA-N
XLogP3.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
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3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
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3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
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3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
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3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
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3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43657358
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
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3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
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3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile (CID 62969511) is 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile is CC(=O)c1ccc(N(C)Cc2cccc(C#N)c2)c(F)c1.
What is the InChIKey of 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile?
The InChIKey is OYIJQJCTQUHWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c1-12(21)15-6-7-17(16(18)9-15)20(2)11-14-5-3-4-13(8-14)10-19/h3-9H,11H2,1-2H3.
What are the key properties of 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile?
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile has a molecular weight of 282.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 62969511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).