4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile

C16H10F3NO — CID 24723939

IUPAC4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H10F3NO/c17-16(18,19)14-7-5-13(6-8-14)15(21)9-11-1-3-12(10-20)4-2-11/h1-8H,9H2
InChIKeyHGNGJBPVDZSFMA-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.00
Rot. Bonds3

About 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile

4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile (PubChem CID 24723939) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
PubChem CID24723939
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H10F3NO/c17-16(18,19)14-7-5-13(6-8-14)15(21)9-11-1-3-12(10-20)4-2-11/h1-8H,9H2
InChIKeyHGNGJBPVDZSFMA-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

1-[4-(aminomethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116548236
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea
CID 89211309
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
1-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 154014777
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
1-(6-methyl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114971487
1-pyridazin-4-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 105093000
1-(3-amino-4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116550965
CID 139733374
CID 139733374
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile (CID 24723939) is 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile is N#Cc1ccc(CC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The InChIKey is HGNGJBPVDZSFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO/c17-16(18,19)14-7-5-13(6-8-14)15(21)9-11-1-3-12(10-20)4-2-11/h1-8H,9H2.
What are the key properties of 4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile?
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]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-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile is sourced from PubChem (CID 24723939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).