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

• ChemBase ID: 275730
• Molecular Formular: C7H12F3NO
• Molecular Mass: 183.1714896
• Monoisotopic Mass: 183.08709867
• SMILES: C(C1(CCC(N)CC1)O)(F)(F)F
• Canonical SMILES: NC1CCC(CC1)(O)C(F)(F)F
• InChI: InChI=1S/C7H12F3NO/c8-7(9,10)6(12)3-1-5(11)2-4-6/h5,12H,1-4,11H2
• InChIKey: XQZKKRXYSBWMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(trifluoromethyl)cyclohexan-1-ol
• IUPAC Traditional name: 4-amino-1-(trifluoromethyl)cyclohexan-1-ol
• Synonyms: 4-amino-1-(trifluoromethyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD16990789
• PubChem SID: 164331640
• PubChem CID: 50989723

CALCULATED PROPERTIES

• Acid pKa: 11.2839365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3567417
• LogD (pH = 7.4): -1.9010764
• Log P: 0.414869
• Molar Refractivity: 37.9422 cm^3
• Polarizability: 14.512189 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -0.027

Product Information

• Purity: 95%