2-amino-1-(trifluoromethyl)cyclohexan-1-ol

• ChemBase ID: 277698
• Molecular Formular: C7H12F3NO
• Molecular Mass: 183.1714896
• Monoisotopic Mass: 183.08709867
• SMILES: C1(C(F)(F)F)(C(N)CCCC1)O
• Canonical SMILES: NC1CCCCC1(O)C(F)(F)F
• InChI: InChI=1S/C7H12F3NO/c8-7(9,10)6(12)4-2-1-3-5(6)11/h5,12H,1-4,11H2
• InChIKey: KWSACQWMYUUSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(trifluoromethyl)cyclohexan-1-ol
• IUPAC Traditional name: 2-amino-1-(trifluoromethyl)cyclohexan-1-ol
• Synonyms: 2-amino-1-(trifluoromethyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD19686502
• PubChem SID: 164333608
• PubChem CID: 54594717

CALCULATED PROPERTIES

• Acid pKa: 9.331176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0234802
• LogD (pH = 7.4): -1.2116184
• Log P: 0.5481786
• Molar Refractivity: 37.6342 cm^3
• Polarizability: 14.512207 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%