3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol hydrochloride

• ChemBase ID: 258164
• Molecular Formular: C10H13ClF3NO
• Molecular Mass: 255.6645296
• Monoisotopic Mass: 255.06377638
• SMILES: C(C(C(Cc1ccccc1)N)O)(F)(F)F.Cl
• Canonical SMILES: NC(C(C(F)(F)F)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C10H12F3NO.ClH/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7;/h1-5,8-9,15H,6,14H2;1H
• InChIKey: AGAURFWFKGJLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol hydrochloride
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol hydrochloride
• Synonyms: 3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD11857778
• PubChem SID: 164314074
• PubChem CID: 14503250

CALCULATED PROPERTIES

• Acid pKa: 11.057025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1721264
• LogD (pH = 7.4): 0.009275748
• Log P: 1.7722038
• Molar Refractivity: 50.3692 cm^3
• Polarizability: 19.056587 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%