4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile

C16H12F2N2O — CID 62982058

IUPAC4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile
SMILESCN(CC(=O)c1ccc(F)c(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H12F2N2O/c1-20(13-5-2-11(9-19)3-6-13)10-16(21)12-4-7-14(17)15(18)8-12/h2-8H,10H2,1H3
InChIKeySLMRUZMNPBYQSY-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.16
Rot. Bonds4

About 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile

4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile (PubChem CID 62982058) has the molecular formula C16H12F2N2O and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile
PubChem CID62982058
Molecular FormulaC16H12F2N2O
Molecular Weight286.28 g/mol
Exact Mass286.09
IUPAC Name4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile
SMILESCN(CC(=O)c1ccc(F)c(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H12F2N2O/c1-20(13-5-2-11(9-19)3-6-13)10-16(21)12-4-7-14(17)15(18)8-12/h2-8H,10H2,1H3
InChIKeySLMRUZMNPBYQSY-UHFFFAOYSA-N
XLogP3.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982219
4-[[3-(2-fluorophenyl)-2-oxopropyl]-methylamino]benzonitrile
CID 62982737
N-(4-cyanophenyl)-2-(4-fluoro-N-methylanilino)acetamide
CID 60977237
N-(4-cyanophenyl)-2-(N-ethyl-3,4-difluoroanilino)acetamide
CID 112843076
1-(3,4-difluorophenyl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62333770
4-[(2,5-difluorophenyl)methyl-methylamino]benzonitrile
CID 62981738
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
4-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]benzonitrile
CID 62035950
2-(N-acetyl-3,4-difluoroanilino)-N-(4-cyanophenyl)acetamide
CID 113181733
N-tert-butyl-2-(4-cyano-N-methylanilino)acetamide
CID 60724445

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile?
The IUPAC name of 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile (CID 62982058) is 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile is CN(CC(=O)c1ccc(F)c(F)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile?
The InChIKey is SLMRUZMNPBYQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O/c1-20(13-5-2-11(9-19)3-6-13)10-16(21)12-4-7-14(17)15(18)8-12/h2-8H,10H2,1H3.
What are the key properties of 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile?
4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile has a molecular weight of 286.28 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile is sourced from PubChem (CID 62982058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).