3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-ol

• ChemBase ID: 282169
• Molecular Formular: C10H11F3O2
• Molecular Mass: 220.1883496
• Monoisotopic Mass: 220.07111425
• SMILES: C(CC(c1ccc(cc1)OC)O)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(CC(F)(F)F)O
• InChI: InChI=1S/C10H11F3O2/c1-15-8-4-2-7(3-5-8)9(14)6-10(11,12)13/h2-5,9,14H,6H2,1H3
• InChIKey: ISLWLAWIVVMJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-ol
• IUPAC Traditional name: 3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-ol
• Synonyms: 3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-ol

Database IDs

• MDL Number: MFCD12786937
• PubChem SID: 180667700
• PubChem CID: 50989242

CALCULATED PROPERTIES

• Acid pKa: 14.191398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0845065
• LogD (pH = 7.4): 2.0845065
• Log P: 2.0845065
• Molar Refractivity: 48.9092 cm^3
• Polarizability: 18.361456 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%