Basic information
- CAS
101247-78-3- Standard SMILES
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1- InChIKey
HEBKBNIPLXYMCJ-UHFFFAOYSA-N- Molecular formula
- C16H12F12O4
- Average molar mass
- 496.24 g/mol
- Monoisotopic mass
- 496.0543968
Names & identifiers
- Preferred name
- Butyrophenone, 4'-(1,3-dihydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl)-3-hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)-
- IUPAC
- 4,4,4-trifluoro-3-hydroxy-1-[4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butan-1-one
Names & synonyms
101247-78-3Butyrophenone, 4'-(1,3-dihydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl)-3-hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)-RefChem:331384NSC172852DTXSID30906021NSC-1728524,4,4-Trifluoro-3-hydroxy-1-{4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl}-3-(trifluoromethyl)butan-1-one1-Butanone, 4,4,4-trifluoro-3-hydroxy-1-[4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)-
Database identifiers
- CAS
101247-78-3- PubChem CID
- 58232
- DTXSID
DTXSID30906021- Nikkaji
- J67.453B
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 628
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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