(1S)-1-(2,5-difluorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 294580
• Molecular Formular: C9H12ClF2N
• Molecular Mass: 207.6480864
• Monoisotopic Mass: 207.06263351
• SMILES: CC[C@@H](c1cc(F)ccc1F)N.Cl
• Canonical SMILES: CC[C@@H](c1cc(F)ccc1F)N.Cl
• InChI: InChI=1S/C9H11F2N.ClH/c1-2-9(12)7-5-6(10)3-4-8(7)11;/h3-5,9H,2,12H2,1H3;1H/t9-;/m0./s1
• InChIKey: RXYPROYXZWFRHT-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,5-difluorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(2,5-difluorophenyl)propan-1-amine hydrochloride
• Synonyms: (S)-1-(2,5-Difluorophenyl)propan-1-amine hydrochloride

Database IDs

• CAS Number: 1217437-41-6
• MDL Number: MFCD12757712
• PubChem SID: 180680111
• PubChem CID: 53484812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61470556
• LogD (pH = 7.4): 0.5927343
• Log P: 2.3235157
• Molar Refractivity: 43.907 cm^3
• Polarizability: 16.720903 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%