4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile

C17H14F2N2O — CID 133465956

IUPAC4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC(C)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N2O/c1-10(14-6-4-13(18)8-16(14)19)21-17-7-12(9-20)3-5-15(17)11(2)22/h3-8,10,21H,1-2H3
InChIKeyDVQDJODSLFTJJP-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.21
Rot. Bonds4

About 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile

4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile (PubChem CID 133465956) has the molecular formula C17H14F2N2O and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
PubChem CID133465956
Molecular FormulaC17H14F2N2O
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC(C)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N2O/c1-10(14-6-4-13(18)8-16(14)19)21-17-7-12(9-20)3-5-15(17)11(2)22/h3-8,10,21H,1-2H3
InChIKeyDVQDJODSLFTJJP-UHFFFAOYSA-N
XLogP4.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid
CID 155452568
N-[1-(2,4-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192585
4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133457838
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
N-[1-(2,4-difluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 62810510
N-(3-cyanophenyl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369777
4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
CID 133456756
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile (CID 133465956) is 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NC(C)c1ccc(F)cc1F.
What is the InChIKey of 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile?
The InChIKey is DVQDJODSLFTJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O/c1-10(14-6-4-13(18)8-16(14)19)21-17-7-12(9-20)3-5-15(17)11(2)22/h3-8,10,21H,1-2H3.
What are the key properties of 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile?
4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile has a molecular weight of 300.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 133465956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).