4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]butan-1-one

HCID 294236

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Basic information

CAS: 34844-16-1
Standard SMILES: O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIKey: ZXZUNZNKFVXJKD-UHFFFAOYSA-N
Molecular formula: C12H7F9O2
Average molar mass: 354.17 g/mol
Monoisotopic mass: 354.03023292

Names & identifiers

Preferred name: 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]butan-1-one
IUPAC: 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]butan-1-one

Names & synonyms

34844-16-14,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]butan-1-oneNSC162264DTXSID10303817NSC-1622641-Butanone, 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-

Database identifiers

CAS: 34844-16-1
PubChem CID: 294236
DTXSID: DTXSID10303817

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 11
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 421

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