[2-amino-5-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 180287
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: C(c1cc(c(cc1)N)CO)(F)(F)F
• Canonical SMILES: OCc1cc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)6-1-2-7(12)5(3-6)4-13/h1-3,13H,4,12H2
• InChIKey: GXZAQGCLEZPQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-5-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-amino-5-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Amino-5-(trifluoromethyl)benzyl alcohol

Database IDs

• CAS Number: 220107-65-3
• PubChem SID: 164236197
• PubChem CID: 21925645

CALCULATED PROPERTIES

• Acid pKa: 14.869768
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2541178
• LogD (pH = 7.4): 1.2548097
• Log P: 1.2548186
• Molar Refractivity: 43.548 cm^3
• Polarizability: 15.169995 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true