4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile

C16H10F3NO — CID 141303846

IUPAC4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(=O)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C16H10F3NO/c17-16(18,19)14-9-12(6-7-13(14)10-20)15(21)8-11-4-2-1-3-5-11/h1-7,9H,8H2
InChIKeyFPJAAAZVUWELNS-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.00
Rot. Bonds3

About 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile

4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 141303846) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
PubChem CID141303846
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(=O)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C16H10F3NO/c17-16(18,19)14-9-12(6-7-13(14)10-20)15(21)8-11-4-2-1-3-5-11/h1-7,9H,8H2
InChIKeyFPJAAAZVUWELNS-UHFFFAOYSA-N
XLogP4.00
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
4-[[(R)-benzylsulfinyl]methyl-(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 69319111
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960181
4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 59683303
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile (CID 141303846) is 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(=O)Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is FPJAAAZVUWELNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO/c17-16(18,19)14-9-12(6-7-13(14)10-20)15(21)8-11-4-2-1-3-5-11/h1-7,9H,8H2.
What are the key properties of 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile?
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 289.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141303846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).