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

C17H12F3NOS — CID 54533788

IUPAC3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile
SMILESN#CC(C(=O)Cc1ccccc1)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C17H12F3NOS/c18-17(19,20)23-14-8-4-7-13(10-14)15(11-21)16(22)9-12-5-2-1-3-6-12/h1-8,10,15H,9H2
InChIKeyYYJNZXUWQCENHJ-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.72
Rot. Bonds5

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

3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile (PubChem CID 54533788) has the molecular formula C17H12F3NOS and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile.

Molecular Properties

Compound Name3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile
PubChem CID54533788
Molecular FormulaC17H12F3NOS
Molecular Weight335.35 g/mol
Exact Mass335.06
IUPAC Name3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile
SMILESN#CC(C(=O)Cc1ccccc1)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C17H12F3NOS/c18-17(19,20)23-14-8-4-7-13(10-14)15(11-21)16(22)9-12-5-2-1-3-6-12/h1-8,10,15H,9H2
InChIKeyYYJNZXUWQCENHJ-UHFFFAOYSA-N
XLogP4.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
CID 43334507
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
CID 23316023
3-amino-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide
CID 170876128
2-phenyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 146008554
2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile
CID 54451544
2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile
CID 11808640
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
1-amino-1-phenyl-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116551173
3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
CID 70514520

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile?
The IUPAC name of 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile (CID 54533788) is 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile.
What is the SMILES notation for 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile?
The canonical SMILES for 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile is N#CC(C(=O)Cc1ccccc1)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile?
The InChIKey is YYJNZXUWQCENHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NOS/c18-17(19,20)23-14-8-4-7-13(10-14)15(11-21)16(22)9-12-5-2-1-3-6-12/h1-8,10,15H,9H2.
What are the key properties of 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile?
3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile has a molecular weight of 335.35 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile is sourced from PubChem (CID 54533788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).