3-amino-1,1,1-trifluoro-5-methylhexan-2-ol

• ChemBase ID: 254839
• Molecular Formular: C7H14F3NO
• Molecular Mass: 185.1873696
• Monoisotopic Mass: 185.10274873
• SMILES: C(C(C(CC(C)C)N)O)(F)(F)F
• Canonical SMILES: NC(C(C(F)(F)F)O)CC(C)C
• InChI: InChI=1S/C7H14F3NO/c1-4(2)3-5(11)6(12)7(8,9)10/h4-6,12H,3,11H2,1-2H3
• InChIKey: WZSHMIPUSYLNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-5-methylhexan-2-ol
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-5-methylhexan-2-ol
• Synonyms: 3-amino-1,1,1-trifluoro-5-methylhexan-2-ol

Database IDs

• MDL Number: MFCD02700418
• PubChem SID: 164310749
• PubChem CID: 4001149

CALCULATED PROPERTIES

• Acid pKa: 11.213579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6266699
• LogD (pH = 7.4): -0.7668681
• Log P: 0.998227
• Molar Refractivity: 39.4238 cm^3
• Polarizability: 15.1888075 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%