(1S)-1-(3-chloro-2-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 97699
• Molecular Formular: C8H10Cl2FN
• Molecular Mass: 210.0761032
• Monoisotopic Mass: 209.01743291
• SMILES: N[C@H](c1c(c(ccc1)Cl)F)C.Cl
• Canonical SMILES: C[C@@H](c1cccc(c1F)Cl)N.Cl
• InChI: InChI=1S/C8H9ClFN.ClH/c1-5(11)6-3-2-4-7(9)8(6)10;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
• InChIKey: CEVBNFPEJNNLJJ-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-chloro-2-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(3-chloro-2-fluorophenyl)ethanamine hydrochloride
• Synonyms: (R)-3-Chloro-2-fluoro-alpha-methylbenzylamine hydrochloride; (1R)-1-(3-Chloro-2-fluorophenyl)ethylamine hydrochloride

Database IDs

• PubChem SID: 162104975
• PubChem CID: 71074536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.67863065
• LogD (pH = 7.4): 0.5183312
• Log P: 2.2623358
• Molar Refractivity: 43.9714 cm^3
• Polarizability: 17.101717 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive/Store under Argon