4,4,4-Trifluoro-1-(4-fluorophenyl)-2-methyl-3-(trifluoromethyl)butane-1,3-diol

HCID 36962

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Basic information

CAS: 34848-32-3
Standard SMILES: CC(C(O)c1ccc(F)cc1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: DDDUFZBVGKGMGK-UHFFFAOYSA-N
Molecular formula: C12H11F7O2
Average molar mass: 320.2 g/mol
Monoisotopic mass: 320.06472672

Names & identifiers

Preferred name: 4,4,4-Trifluoro-1-(4-fluorophenyl)-2-methyl-3-(trifluoromethyl)butane-1,3-diol
IUPAC: 4,4,4-trifluoro-1-(4-fluorophenyl)-2-methyl-3-(trifluoromethyl)butane-1,3-diol

Names & synonyms

34848-32-3DTXSID009563364,4,4-trifluoro-1-(4-fluorophenyl)-2-methyl-3-(trifluoromethyl)butane-1,3-diolRefChem:1069300DTXCID3013843031,3-BUTANEDIOL, 1-(p-FLUOROPHENYL)-2-METHYL-4,4,4-TRIFLUORO-3-(TRIFLUOROMETHYL)-NSC 162214BRN 2003338NSC1622141-(4-Fluorophenyl)-2-methyl-4,4,4-trifluoro-3-trifluoromethyl-1,3-butanediolNSC-162214

Database identifiers

CAS: 34848-32-3
PubChem CID: 36962
DTXSID: DTXSID00956336
Nikkaji: J64.638E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 330

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