(1S)-1-(4-chloro-3-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 97707
• Molecular Formular: C8H10Cl2FN
• Molecular Mass: 210.0761032
• Monoisotopic Mass: 209.01743291
• SMILES: N[C@H](c1cc(c(cc1)Cl)F)C.Cl
• Canonical SMILES: C[C@@H](c1ccc(c(c1)F)Cl)N.Cl
• InChI: InChI=1S/C8H9ClFN.ClH/c1-5(11)6-2-3-7(9)8(10)4-6;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
• InChIKey: SPEWNMFCSPYCCJ-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-chloro-3-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(4-chloro-3-fluorophenyl)ethanamine hydrochloride
• Synonyms: (S)-4-Chloro-3-fluoro-alpha-methylbenzylamine hydrochloride; (1S)-1-(4-Chloro-3-fluorophenyl)ethylamine hydrochloride

Database IDs

• CAS Number: 1245808-01-8
• PubChem SID: 162084270
• PubChem CID: 44828504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7281271
• LogD (pH = 7.4): 0.18999246
• Log P: 2.2623358
• Molar Refractivity: 43.9714 cm^3
• Polarizability: 17.101328 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon