[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanol

• ChemBase ID: 96429
• Molecular Formular: C12H9F3OS
• Molecular Mass: 258.2594696
• Monoisotopic Mass: 258.03262057
• SMILES: s1c(c(c2ccccc2)cc1CO)C(F)(F)F
• Canonical SMILES: OCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3OS/c13-12(14,15)11-10(6-9(7-16)17-11)8-4-2-1-3-5-8/h1-6,16H,7H2
• InChIKey: AUJMSBKJCOVWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanol
• IUPAC Traditional name: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanol
• Synonyms: 4-Phenyl-5-(trifluoromethyl)thien-2ylmethanol; 2-(Hydroxymethyl)-4-phenyl-5-(trifluoromethyl)thiophene

Database IDs

• MDL Number: MFCD01934530
• PubChem SID: 162083078
• PubChem CID: 2781490

CALCULATED PROPERTIES

• Acid pKa: 14.194391
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7762907
• LogD (pH = 7.4): 3.7762907
• Log P: 3.7762907
• Molar Refractivity: 60.6578 cm^3
• Polarizability: 23.42499 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant