1-(4-Chlorophenyl)-4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol

HCID 36960

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Basic information

CAS: 34848-30-1
Standard SMILES: CC(C(O)c1ccc(Cl)cc1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: OMUFZXVQZXEHBX-UHFFFAOYSA-N
Molecular formula: C12H11ClF6O2
Average molar mass: 336.66 g/mol
Monoisotopic mass: 336.0351763

Names & identifiers

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

Names & synonyms

34848-30-1DTXSID809563341-(4-chlorophenyl)-4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diolRefChem:1054338DTXCID9013843011,3-BUTANEDIOL, 1-(p-CHLOROPHENYL)-2-METHYL-4,4,4-TRIFLUORO-3-(TRIFLUOROMETHYL)-NSC 162194BRN 2003451NSC1621941-(4-Chlorophenyl)-2-methyl-4,4,4-trifluoro-3-trifluoromethyl-1,3-butanediolNSC-162194

Database identifiers

CAS: 34848-30-1
PubChem CID: 36960
DTXSID: DTXSID80956334
Nikkaji: J64.629F

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 335

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