4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile

C17H14F2N2O — CID 133456455

IUPAC4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCc1c(F)cccc1F
InChIInChI=1S/C17H14F2N2O/c1-11(22)13-6-5-12(10-20)9-17(13)21-8-7-14-15(18)3-2-4-16(14)19/h2-6,9,21H,7-8H2,1H3
InChIKeyFDDBGMXRYSMLNK-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.69
Rot. Bonds5

About 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile

4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile (PubChem CID 133456455) has the molecular formula C17H14F2N2O and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
PubChem CID133456455
Molecular FormulaC17H14F2N2O
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCc1c(F)cccc1F
InChIInChI=1S/C17H14F2N2O/c1-11(22)13-6-5-12(10-20)9-17(13)21-8-7-14-15(18)3-2-4-16(14)19/h2-6,9,21H,7-8H2,1H3
InChIKeyFDDBGMXRYSMLNK-UHFFFAOYSA-N
XLogP3.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide
CID 133455891
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
CID 133456219
4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 133456598

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile (CID 133456455) is 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCCc1c(F)cccc1F.
What is the InChIKey of 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile?
The InChIKey is FDDBGMXRYSMLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O/c1-11(22)13-6-5-12(10-20)9-17(13)21-8-7-14-15(18)3-2-4-16(14)19/h2-6,9,21H,7-8H2,1H3.
What are the key properties of 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile?
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile has a molecular weight of 300.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 133456455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).