hydrogen [(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine chloride

• ChemBase ID: 288839
• Molecular Formular: C22H22ClF3N-
• Molecular Mass: 392.8649896
• Monoisotopic Mass: 392.13928705
• SMILES: [C@H](NCCCc1cc(ccc1)C(F)(F)F)(c1c2c(ccc1)cccc2)C.[Cl-]
• Canonical SMILES: C[C@H](c1cccc2c1cccc2)NCCCc1cccc(c1)C(F)(F)F.[Cl-]
• InChI: InChI=1S/C22H22F3N.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;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/p-1/t16-;/m1./s1
• InChIKey: QANQWUQOEJZMLL-PKLMIRHRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen [(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine chloride
• IUPAC Traditional name: hydrogen cinacalcet chloride
• Synonyms: (R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochloride

Database IDs

• CAS Number: 364782-34-3
• MDL Number: MFCD08067750
• PubChem SID: 180674370
• PubChem CID: 57504192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.042948
• LogD (pH = 7.4): 3.5335772
• Log P: 6.273198
• Molar Refractivity: 100.1173 cm^3
• Polarizability: 38.956448 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%