1-(2,5-dimethylphenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 252258
• Molecular Formular: C10H11F3O
• Molecular Mass: 204.1889496
• Monoisotopic Mass: 204.07619963
• SMILES: C(C(c1c(ccc(c1)C)C)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1cc(C)ccc1C
• InChI: InChI=1S/C10H11F3O/c1-6-3-4-7(2)8(5-6)9(14)10(11,12)13/h3-5,9,14H,1-2H3
• InChIKey: SCYMTVOTDWIOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanol

Database IDs

• MDL Number: MFCD08444246
• PubChem SID: 164308168
• PubChem CID: 16227137

CALCULATED PROPERTIES

• Acid pKa: 10.807822
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2476
• LogD (pH = 7.4): 3.2474325
• Log P: 3.2476022
• Molar Refractivity: 48.0766 cm^3
• Polarizability: 17.459469 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%