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

• ChemBase ID: 245284
• Molecular Formular: C5H11ClF3NO
• Molecular Mass: 193.5951496
• Monoisotopic Mass: 193.04812632
• SMILES: C(C(C(N)CC)O)(F)(F)F.Cl
• Canonical SMILES: CCC(C(C(F)(F)F)O)N.Cl
• InChI: InChI=1S/C5H10F3NO.ClH/c1-2-3(9)4(10)5(6,7)8;/h3-4,10H,2,9H2,1H3;1H
• InChIKey: IYBYWDKXHODWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22691072
• PubChem SID: 164301194
• PubChem CID: 22405506

CALCULATED PROPERTIES

• Acid pKa: 11.221495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.359482
• LogD (pH = 7.4): -1.5118299
• Log P: 0.25884992
• Molar Refractivity: 30.2742 cm^3
• Polarizability: 11.638843 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.466

Product Information

• Purity: 95%