(1S)-1-(3,4-difluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 97684
• Molecular Formular: C8H10ClF2N
• Molecular Mass: 193.6215064
• Monoisotopic Mass: 193.04698345
• SMILES: N[C@H](c1cc(c(cc1)F)F)C.Cl
• Canonical SMILES: C[C@@H](c1ccc(c(c1)F)F)N.Cl
• InChI: InChI=1S/C8H9F2N.ClH/c1-5(11)6-2-3-7(9)8(10)4-6;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
• InChIKey: KRYCUFKROCITGA-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3,4-difluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(3,4-difluorophenyl)ethanamine hydrochloride
• Synonyms: (R)-3,4-Difluoro-alpha-methylbenzylamine hydrochloride; (1R)-1-(3,4-Difluorophenyl)ethylamine hydrochloride; (1S)-1-(3,4-difluorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11101246
• PubChem SID: 162105025
• PubChem CID: 45072356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1881708
• LogD (pH = 7.4): -0.25923046
• Log P: 1.8009932
• Molar Refractivity: 39.383 cm^3
• Polarizability: 14.893085 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.619

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 95%