2-amino-4,4,4-trifluorobutan-1-ol hydrochloride

• ChemBase ID: 243679
• Molecular Formular: C4H9ClF3NO
• Molecular Mass: 179.5685696
• Monoisotopic Mass: 179.03247625
• SMILES: C(CC(N)CO)(F)(F)F.Cl
• Canonical SMILES: OCC(CC(F)(F)F)N.Cl
• InChI: InChI=1S/C4H8F3NO.ClH/c5-4(6,7)1-3(8)2-9;/h3,9H,1-2,8H2;1H
• InChIKey: CNKRJGZIEXFZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4,4-trifluorobutan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-4,4,4-trifluorobutan-1-ol hydrochloride
• Synonyms: 2-amino-4,4,4-trifluorobutan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD15526872
• PubChem SID: 164299589
• PubChem CID: 53416432

CALCULATED PROPERTIES

• Acid pKa: 15.111748
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4001167
• LogD (pH = 7.4): -2.3761497
• Log P: -0.24423942
• Molar Refractivity: 25.7832 cm^3
• Polarizability: 9.886543 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.593

Product Information

• Purity: 95%