1,3-Butanediol, 1,1'-(p-phenylene)bis(4,4,4-trifluoro-3-(trifluoromethyl)-

HCID 58141

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Basic information

CAS: 100991-88-6
Standard SMILES: OC(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: SUQZIKNKPDXXJX-UHFFFAOYSA-N
Molecular formula: C16H14F12O4
Average molar mass: 498.26 g/mol
Monoisotopic mass: 498.0700469

Names & identifiers

Preferred name: 1,3-Butanediol, 1,1'-(p-phenylene)bis(4,4,4-trifluoro-3-(trifluoromethyl)-
IUPAC: 4,4,4-trifluoro-1-[4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol

Names & synonyms

100991-88-6p-Bis(4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl)benzene1,1'-(p-Phenylene)bis(4,4,4-trifluoro-3-(trifluoromethyl)-1,3-butanediol)1,3-BUTANEDIOL, 1,1'-(p-PHENYLENE)BIS(4,4,4-TRIFLUORO-3-(TRIFLUOROMETHYL)-RefChem:218155NSC664537CHEMBL1969855DTXSID70905876NSC-6645374,4,4-trifluoro-1-[4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diolNCI60_0222301,1'-(1,4-Phenylene)bis[4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol]

Show more names

1,4-Benzenedipropanol, .gamma.'',.gamma.'''-dihydroxy-.alpha.,.alpha.,.alpha.',.alpha.'-tetrakis(trifluoromethyl)-1,4-Benzenedipropanol, ?,?'-dihydroxy-.alpha.,.alpha.,.alpha.',.alpha.'-tetrakis(trifluoromethyl)-

Database identifiers

CAS: 100991-88-6
PubChem CID: 58141
DTXSID: DTXSID70905876

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 16
Rotatable bonds: 6
Heavy atoms: 32
Formal charge: 0
Complexity: 534

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