2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile

C17H11F4NO — CID 23316023

IUPAC2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
SMILESN#CC(C(=O)Cc1ccccc1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C17H11F4NO/c18-15-7-6-12(17(19,20)21)9-13(15)14(10-22)16(23)8-11-4-2-1-3-5-11/h1-7,9,14H,8H2
InChIKeyACUFPXHFAFONNR-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.26
Rot. Bonds4

About 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile

2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile (PubChem CID 23316023) has the molecular formula C17H11F4NO and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
PubChem CID23316023
Molecular FormulaC17H11F4NO
Molecular Weight321.27 g/mol
Exact Mass321.08
IUPAC Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
SMILESN#CC(C(=O)Cc1ccccc1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C17H11F4NO/c18-15-7-6-12(17(19,20)21)9-13(15)14(10-22)16(23)8-11-4-2-1-3-5-11/h1-7,9,14H,8H2
InChIKeyACUFPXHFAFONNR-UHFFFAOYSA-N
XLogP4.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile
CID 54533788
benzyl N-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856446
2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 142428684
2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 132571444
1-amino-1-phenyl-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116551173
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
1-[2-amino-5-(trifluoromethyl)phenyl]-2-phenylethanone
CID 112556286
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylethanone
CID 146009822
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
2-nitro-3-oxo-4-phenylbutanenitrile
CID 170923353
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile?
The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile (CID 23316023) is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile.
What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile?
The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile is N#CC(C(=O)Cc1ccccc1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile?
The InChIKey is ACUFPXHFAFONNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO/c18-15-7-6-12(17(19,20)21)9-13(15)14(10-22)16(23)8-11-4-2-1-3-5-11/h1-7,9,14H,8H2.
What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile?
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile has a molecular weight of 321.27 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile is sourced from PubChem (CID 23316023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).