3-amino-1,1,1-trifluorobutan-2-ol hydrochloride

• ChemBase ID: 254535
• Molecular Formular: C4H9ClF3NO
• Molecular Mass: 179.5685696
• Monoisotopic Mass: 179.03247625
• SMILES: C(C(C(N)C)O)(F)(F)F.Cl
• Canonical SMILES: OC(C(F)(F)F)C(N)C.Cl
• InChI: InChI=1S/C4H8F3NO.ClH/c1-2(8)3(9)4(5,6)7;/h2-3,9H,8H2,1H3;1H
• InChIKey: VFMKPKXHRNKGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluorobutan-2-ol hydrochloride
• IUPAC Traditional name: 3-amino-1,1,1-trifluorobutan-2-ol hydrochloride
• Synonyms: 3-amino-1,1,1-trifluorobutan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD09863300
• PubChem SID: 164310445
• PubChem CID: 14503245

CALCULATED PROPERTIES

• Acid pKa: 11.199391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.877275
• LogD (pH = 7.4): -1.9846056
• Log P: -0.23076329
• Molar Refractivity: 25.7502 cm^3
• Polarizability: 9.887231 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%
• Salt Data: HCl