3-cyclohexyl-1,1,1-trifluoropropan-2-amine hydrochloride

• ChemBase ID: 249083
• Molecular Formular: C9H17ClF3N
• Molecular Mass: 231.6861896
• Monoisotopic Mass: 231.10016189
• SMILES: C(C(CC1CCCCC1)N)(F)(F)F.Cl
• Canonical SMILES: NC(C(F)(F)F)CC1CCCCC1.Cl
• InChI: InChI=1S/C9H16F3N.ClH/c10-9(11,12)8(13)6-7-4-2-1-3-5-7;/h7-8H,1-6,13H2;1H
• InChIKey: UOUDFSNNKOGICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1,1,1-trifluoropropan-2-amine hydrochloride
• IUPAC Traditional name: 3-cyclohexyl-1,1,1-trifluoropropan-2-amine hydrochloride
• Synonyms: 3-cyclohexyl-1,1,1-trifluoropropan-2-amine hydrochloride

Database IDs

• PubChem SID: 164304993
• PubChem CID: 71758658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5565112
• LogD (pH = 7.4): 2.8645418
• Log P: 2.8703027
• Molar Refractivity: 45.4621 cm^3
• Polarizability: 17.378208 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%