(1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
Basic information
- CAS
62859-26-1- Standard SMILES
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(F)(F)F- InChIKey
VTCJAHCGQQPSAH-QNZJVTBRSA-N- Molecular formula
- C12H15F3O2
- Average molar mass
- 248.24 g/mol
- Monoisotopic mass
- 248.1024142
Names & identifiers
- Preferred name
- (1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
- IUPAC
- (1R,3E,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
Database identifiers
- CAS
62859-26-1- PubChem CID
- 5485907
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 420
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Compound notes
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