Basic information
- Standard SMILES
CC(=O)C(C#N)Cc1cccc(C(F)(F)F)c1C- InChIKey
QXSCGQYSZLXJPK-UHFFFAOYSA-N- Molecular formula
- C13H12F3NO
- Average molar mass
- 255.23 g/mol
- Monoisotopic mass
- 255.08709849
Names & identifiers
- Preferred name
- 2-{[2-Methyl-3-(trifluoromethyl)phenyl]methyl}3-oxobutanenitrile
- IUPAC
- 2-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3-oxobutanenitrile
Names & synonyms
2-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}3-oxobutanenitrileSCHEMBL147201462-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-3-oxobutanenitrile
Database identifiers
- PubChem CID
- 71270746
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 355
Related reactions
2 records
Compound notes
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