(1R)-1-(3,5-difluorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 97702
• Molecular Formular: C9H12ClF2N
• Molecular Mass: 207.6480864
• Monoisotopic Mass: 207.06263351
• SMILES: N[C@@H](c1cc(cc(c1)F)F)CC.Cl
• Canonical SMILES: CC[C@H](c1cc(F)cc(c1)F)N.Cl
• InChI: InChI=1S/C9H11F2N.ClH/c1-2-9(12)6-3-7(10)5-8(11)4-6;/h3-5,9H,2,12H2,1H3;1H/t9-;/m1./s1
• InChIKey: LGEMCPLXQQXMSU-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(3,5-difluorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: (1R)-1-(3,5-difluorophenyl)propan-1-amine hydrochloride
• Synonyms: (R)-3,5-Difluoro-alpha-ethylbenzylamine hydrochloride; (1R)-1-(3,5-Difluorophenyl)propylamine hydrochloride

Database IDs

• PubChem SID: 162105115
• PubChem CID: 45072144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6595332
• LogD (pH = 7.4): 0.31655577
• Log P: 2.3235157
• Molar Refractivity: 43.907 cm^3
• Polarizability: 16.720642 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon