1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol

• ChemBase ID: 98612
• Molecular Formular: C11H10F6O
• Molecular Mass: 272.1869192
• Monoisotopic Mass: 272.06358426
• SMILES: FC(c1cc(cc(c1)C(O)CC)C(F)(F)F)(F)F
• Canonical SMILES: CCC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
• InChI: InChI=1S/C11H10F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5,9,18H,2H2,1H3
• InChIKey: MBQJJEHEDHLDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
• Synonyms: 1-[3,5-Bis(trifluoromethyl)phenyl]propan-1-ol; 3,5-Bis(trifluoromethyl)-alpha-ethylbenzyl alcohol

Database IDs

• CAS Number: 184888-50-4
• PubChem SID: 162085008
• PubChem CID: 10236309

CALCULATED PROPERTIES

• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.325052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9006903
• LogD (pH = 7.4): 3.9006903
• Log P: 3.9006903
• Molar Refractivity: 53.7641 cm^3
• Polarizability: 19.155611 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant