4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile

C18H17FN2O — CID 133456691

IUPAC4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NC(C)Cc2ccccc2F)c1
InChIInChI=1S/C18H17FN2O/c1-12(9-15-5-3-4-6-17(15)19)21-18-10-14(13(2)22)7-8-16(18)11-20/h3-8,10,12,21H,9H2,1-2H3
InChIKeyXZSVIFBERUVBQE-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.94
Rot. Bonds5

About 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile

4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile (PubChem CID 133456691) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile
PubChem CID133456691
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NC(C)Cc2ccccc2F)c1
InChIInChI=1S/C18H17FN2O/c1-12(9-15-5-3-4-6-17(15)19)21-18-10-14(13(2)22)7-8-16(18)11-20/h3-8,10,12,21H,9H2,1-2H3
InChIKeyXZSVIFBERUVBQE-UHFFFAOYSA-N
XLogP3.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-2-[1-(2-methylphenyl)propan-2-ylamino]benzonitrile
CID 133456917
4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid
CID 122064188
4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133457824
N-[1-(2-fluorophenyl)propan-2-yl]acetamide
CID 91692173
N-[4-[1-(2-fluorophenyl)propan-2-ylamino]phenyl]acetamide
CID 114827852
2,5-difluoro-N-[1-(2-fluorophenyl)propan-2-yl]aniline
CID 114828016
2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114829049
(2R)-N-(2-cyanophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517865
2-tert-butyl-N-[1-(2-fluorophenyl)propan-2-yl]aniline
CID 114828604
4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile
CID 133465960
N-[1-(2-fluorophenyl)propan-2-yl]-2-(methoxymethyl)aniline
CID 114828563
4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile
CID 133457963

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile (CID 133456691) is 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NC(C)Cc2ccccc2F)c1.
What is the InChIKey of 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile?
The InChIKey is XZSVIFBERUVBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-12(9-15-5-3-4-6-17(15)19)21-18-10-14(13(2)22)7-8-16(18)11-20/h3-8,10,12,21H,9H2,1-2H3.
What are the key properties of 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile?
4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile has a molecular weight of 296.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 133456691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).