2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol hydrochloride

• ChemBase ID: 273897
• Molecular Formular: C11H15ClF3NO
• Molecular Mass: 269.6911096
• Monoisotopic Mass: 269.07942645
• SMILES: C(c1ccc(C(C(N)CC)O)cc1)(F)(F)F.Cl
• Canonical SMILES: CCC(C(c1ccc(cc1)C(F)(F)F)O)N.Cl
• InChI: InChI=1S/C11H14F3NO.ClH/c1-2-9(15)10(16)7-3-5-8(6-4-7)11(12,13)14;/h3-6,9-10,16H,2,15H2,1H3;1H
• InChIKey: VLVPXJAQBGEYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol hydrochloride
• Synonyms: 2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18838699
• PubChem SID: 164329807
• PubChem CID: 54592962

CALCULATED PROPERTIES

• Acid pKa: 13.854859
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.69478345
• LogD (pH = 7.4): 0.29995683
• Log P: 2.2856252
• Molar Refractivity: 55.4104 cm^3
• Polarizability: 20.91462 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%