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

• ChemBase ID: 282144
• Molecular Formular: C7H12F3NO
• Molecular Mass: 183.1714896
• Monoisotopic Mass: 183.08709867
• SMILES: C(C1(CC(N)CCC1)O)(F)(F)F
• Canonical SMILES: NC1CCCC(C1)(O)C(F)(F)F
• InChI: InChI=1S/C7H12F3NO/c8-7(9,10)6(12)3-1-2-5(11)4-6/h5,12H,1-4,11H2
• InChIKey: IJUVZQHBPFIBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(trifluoromethyl)cyclohexan-1-ol
• IUPAC Traditional name: 3-amino-1-(trifluoromethyl)cyclohexan-1-ol
• Synonyms: 3-amino-1-(trifluoromethyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD16990797
• PubChem SID: 180667675
• PubChem CID: 50989727

CALCULATED PROPERTIES

• Acid pKa: 11.2470875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4272099
• LogD (pH = 7.4): -1.9136595
• Log P: 0.3295024
• Molar Refractivity: 37.8986 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

• Hydrophobicity(logP): 0.609

Product Information

• Purity: 95%