bis(4-(2,2,2-trifluoroethoxy)cyclohexan-1-amine) trihydrochloride

• ChemBase ID: 260064
• Molecular Formular: C16H31Cl3F6N2O2
• Molecular Mass: 503.7789592
• Monoisotopic Mass: 502.1355306
• SMILES: C(COC1CCC(N)CC1)(F)(F)F.C(COC1CCC(N)CC1)(F)(F)F.Cl.Cl.Cl
• Canonical SMILES: NC1CCC(CC1)OCC(F)(F)F.NC1CCC(CC1)OCC(F)(F)F.Cl.Cl.Cl
• InChI: InChI=1S/2C8H14F3NO.3ClH/c2*9-8(10,11)5-13-7-3-1-6(12)2-4-7;;;/h2*6-7H,1-5,12H2;3*1H
• InChIKey: HZDXTSFNDPNTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-(2,2,2-trifluoroethoxy)cyclohexan-1-amine) trihydrochloride
• IUPAC Traditional name: bis(4-(2,2,2-trifluoroethoxy)cyclohexan-1-amine) trihydrochloride
• Synonyms: bis(4-(2,2,2-trifluoroethoxy)cyclohexan-1-amine) trihydrochloride

Database IDs

• MDL Number: MFCD12197108
• PubChem SID: 164315974
• PubChem CID: 45791489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6425683
• LogD (pH = 7.4): -1.3550922
• Log P: 1.3853159
• Molar Refractivity: 42.8038 cm^3
• Polarizability: 16.360394 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.649

Product Information

• Purity: 95%