2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

C17H12F3NO — CID 132571444

IUPAC2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3NO/c18-17(19,20)15-8-6-13(7-9-15)16(22)14(11-21)10-12-4-2-1-3-5-12/h1-9,14H,10H2
InChIKeyFDDJDSIKQJLOQM-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.27
Rot. Bonds4

About 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 132571444) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID132571444
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3NO/c18-17(19,20)15-8-6-13(7-9-15)16(22)14(11-21)10-12-4-2-1-3-5-12/h1-9,14H,10H2
InChIKeyFDDJDSIKQJLOQM-UHFFFAOYSA-N
XLogP4.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
2-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 22262196
[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate
CID 175347019
2-(4-phenylbenzoyl)butanenitrile
CID 116923686
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 57120566
benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 44557730
CID 161391832
CID 161391832
2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 47052858

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile (CID 132571444) is 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile is N#CC(Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is FDDJDSIKQJLOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c18-17(19,20)15-8-6-13(7-9-15)16(22)14(11-21)10-12-4-2-1-3-5-12/h1-9,14H,10H2.
What are the key properties of 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 303.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 132571444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).