4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile

C17H12F3NO — CID 154093676

IUPAC4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C17H12F3NO/c18-17(19,20)15-8-4-7-13(9-15)16(22)10-14(11-21)12-5-2-1-3-6-12/h1-9,14H,10H2
InChIKeyZQXCKGBXCCBILD-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.59
Rot. Bonds4

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

4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 154093676) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
PubChem CID154093676
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C17H12F3NO/c18-17(19,20)15-8-4-7-13(9-15)16(22)10-14(11-21)12-5-2-1-3-6-12/h1-9,14H,10H2
InChIKeyZQXCKGBXCCBILD-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
2-(2-hydroxyphenyl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 141495057
2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 14116647
N-benzhydryl-3-(trifluoromethyl)benzamide
CID 3549490
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
N-[(2R)-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 8912081
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate
CID 22856704
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
[2-(benzhydrylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854042
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile (CID 154093676) is 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile is N#CC(CC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is ZQXCKGBXCCBILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c18-17(19,20)15-8-4-7-13(9-15)16(22)10-14(11-21)12-5-2-1-3-6-12/h1-9,14H,10H2.
What are the key properties of 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile?
4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 303.28 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 154093676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).