3-[cyclohexyl(methyl)amino]-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 40082
• Molecular Formular: C10H18F3NO
• Molecular Mass: 225.2512296
• Monoisotopic Mass: 225.13404886
• SMILES: C(CN(C1CCCCC1)C)(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CN(C1CCCCC1)C
• InChI: InChI=1S/C10H18F3NO/c1-14(7-9(15)10(11,12)13)8-5-3-2-4-6-8/h8-9,15H,2-7H2,1H3
• InChIKey: NKYCUDIAVZBMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[cyclohexyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-[cyclohexyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-[Cyclohexyl(methyl)amino]-1,1,1-trifluoro-2-propanol; 3-[Cyclohexyl(methyl)amino]-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD03001225
• PubChem SID: 162044845
• PubChem CID: 2782972

CALCULATED PROPERTIES

• Acid pKa: 11.088738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65508497
• LogD (pH = 7.4): 1.0691463
• Log P: 2.3142014
• Molar Refractivity: 52.4149 cm^3
• Polarizability: 19.891817 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%