Basic information
- CAS
65441-96-5- Standard SMILES
CC1(C)CC(C)(OC(=O)c2ccc(F)cc2)[N+]([O-])=N1- InChIKey
LLOVUJXCXOCVMF-UHFFFAOYSA-N- Molecular formula
- C13H15FN2O3
- Average molar mass
- 266.27 g/mol
- Monoisotopic mass
- 266.10667051
Names & identifiers
- Preferred name
- (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate
- IUPAC
- (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate
Names & synonyms
65441-96-5NSC265477(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoateDTXSID80313004NSC-2654773,5,5-Trimethyl-2-oxo-4,5-dihydro-3H-2lambda~5~-pyrazol-3-yl 4-fluorobenzoate
Database identifiers
- CAS
65441-96-5- PubChem CID
- 319856
- DTXSID
DTXSID80313004
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 403
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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