Basic information
- Standard SMILES
CC(=O)C(=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)=O- InChIKey
SXPQNROINPMWNU-UHFFFAOYSA-N- Molecular formula
- C13H10F3NO4
- Average molar mass
- 301.22 g/mol
- Monoisotopic mass
- 301.05619229
Names & identifiers
- Preferred name
- 3-[4-Nitro-2-(trifluoromethyl)benzylidene]pentane-2,4-dione
- IUPAC
- 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione
Names & synonyms
3-[4-Nitro-2-(trifluoromethyl)benzylidene]pentane-2,4-dioneSCHEMBL2462136
Database identifiers
- PubChem CID
- 59603023
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 463
Related reactions
3 records
Compound notes
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