2-amino-1-[2-(trifluoromethyl)phenyl]ethan-1-ol hydrochloride

• ChemBase ID: 293655
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: Cl.NCC(O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: NCC(c1ccccc1C(F)(F)F)O.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)7-4-2-1-3-6(7)8(14)5-13;/h1-4,8,14H,5,13H2;1H
• InChIKey: CMCQVOYNDWPMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[2-(trifluoromethyl)phenyl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-[2-(trifluoromethyl)phenyl]ethanol hydrochloride
• Synonyms: 2-Amino-1-(2-(trifluoromethyl)phenyl)ethanol hydrochloride

Database IDs

• CAS Number: 849928-42-3
• PubChem SID: 180679186
• PubChem CID: 53399133

CALCULATED PROPERTIES

• Acid pKa: 13.92354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5716624
• LogD (pH = 7.4): -0.29662699
• Log P: 1.3465278
• Molar Refractivity: 46.4676 cm^3
• Polarizability: 17.301908 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%