3-amino-1,1,1-trifluoro-4-methylpentan-2-ol

• ChemBase ID: 254405
• Molecular Formular: C6H12F3NO
• Molecular Mass: 171.1607896
• Monoisotopic Mass: 171.08709867
• SMILES: C(C(C(N)C(C)C)O)(F)(F)F
• Canonical SMILES: CC(C(C(C(F)(F)F)O)N)C
• InChI: InChI=1S/C6H12F3NO/c1-3(2)4(10)5(11)6(7,8)9/h3-5,11H,10H2,1-2H3
• InChIKey: CXXBVHOIDJALEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691388
• PubChem SID: 164310315
• PubChem CID: 14503246

CALCULATED PROPERTIES

• Acid pKa: 9.359152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9991456
• LogD (pH = 7.4): -1.2013298
• Log P: 0.5849616
• Molar Refractivity: 34.7458 cm^3
• Polarizability: 13.40742 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%