3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-ol

• ChemBase ID: 116893
• Molecular Formular: C10H7F3O
• Molecular Mass: 200.1571896
• Monoisotopic Mass: 200.0448995
• SMILES: C(c1ccc(C#CCO)cc1)(F)(F)F
• Canonical SMILES: OCC#Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H7F3O/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-14/h3-6,14H,7H2
• InChIKey: VEEPNQSOSPXYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-ol
• Synonyms: 3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-ol

Database IDs

• MDL Number: MFCD06803757
• PubChem SID: 162101835
• PubChem CID: 11830428

CALCULATED PROPERTIES

• Acid pKa: 14.117595
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5575886
• LogD (pH = 7.4): 2.5575883
• Log P: 2.5575886
• Molar Refractivity: 44.4795 cm^3
• Polarizability: 16.52082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.06476

Product Information

• Purity: 95+%