3-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol

• ChemBase ID: 247435
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: C(c1cc(/C=C/CO)ccc1)(F)(F)F
• Canonical SMILES: OC/C=C/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1-5,7,14H,6H2
• InChIKey: YDNLMIBCGPTFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol
• Synonyms: 3-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol

Database IDs

• MDL Number: MFCD09260892
• PubChem SID: 164303345
• PubChem CID: 19773124

CALCULATED PROPERTIES

• Acid pKa: 15.622854
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6936603
• LogD (pH = 7.4): 2.6936603
• Log P: 2.6936603
• Molar Refractivity: 49.1662 cm^3
• Polarizability: 17.39838 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.491

Product Information

• Purity: 95%