[(1R)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine hydrochloride

• ChemBase ID: 178300
• Molecular Formular: C22H27ClF3N
• Molecular Mass: 397.9046896
• Monoisotopic Mass: 397.17841221
• SMILES: c12CCCCc1cccc2[C@H](NCCCc1cccc(c1)C(F)(F)F)C.Cl
• Canonical SMILES: C[C@H](c1cccc2c1CCCC2)NCCCc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C22H26F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h4-5,7,10-11,13,15-16,26H,2-3,6,8-9,12,14H2,1H3;1H/t16-;/m1./s1
• InChIKey: RCYQZFGCGSJOBC-PKLMIRHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine hydrochloride
• IUPAC Traditional name: [(1R)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine hydrochloride
• Synonyms: (αR)-5,6,7,8-Tetrahydro-α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethanamine Hydrochloride; Tetrahydrocinacalcet Hydrochloride; Tetrahydro Cinacalcet Hydrochloride

Database IDs

• CAS Number: 229225-43-7
• PubChem SID: 164234210
• PubChem CID: 67998955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5132642
• LogD (pH = 7.4): 4.1571093
• Log P: 6.7359753
• Molar Refractivity: 101.1493 cm^3
• Polarizability: 37.957592 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T293265

Tetrahydrocinacalcet is a hydrogenated impurity of Cinacalcet (C441800).