(1S)-1-(2,4-difluorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 97704
• Molecular Formular: C9H12ClF2N
• Molecular Mass: 207.6480864
• Monoisotopic Mass: 207.06263351
• SMILES: N[C@H](c1c(cc(cc1)F)F)CC.Cl
• Canonical SMILES: CC[C@@H](c1ccc(cc1F)F)N.Cl
• InChI: InChI=1S/C9H11F2N.ClH/c1-2-9(12)7-4-3-6(10)5-8(7)11;/h3-5,9H,2,12H2,1H3;1H/t9-;/m0./s1
• InChIKey: YXYGIKPAUSGSLO-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,4-difluorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(2,4-difluorophenyl)propan-1-amine hydrochloride
• Synonyms: (R)-2,4-Difluoro-alpha-ethylbenzylamine hydrochloride; (1R)-1-(2,4-Difluorophenyl)propylamine hydrochloride

Database IDs

• PubChem SID: 162104977
• PubChem CID: 53484811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6325486
• LogD (pH = 7.4): 0.50007087
• Log P: 2.3235157
• Molar Refractivity: 43.907 cm^3
• Polarizability: 16.720522 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