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

• ChemBase ID: 244930
• Molecular Formular: C8H9ClFN
• Molecular Mass: 173.6151632
• Monoisotopic Mass: 173.04075519
• SMILES: c1(c(c(Cl)ccc1)F)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1cccc(c1F)Cl)N
• InChI: InChI=1S/C8H9ClFN/c1-5(11)6-3-2-4-7(9)8(6)10/h2-5H,11H2,1H3/t5-/m0/s1
• InChIKey: SCEUCESYXQXKOY-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-chloro-2-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3-chloro-2-fluorophenyl)ethanamine
• Synonyms: (1S)-1-(3-chloro-2-fluorophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD07772566
• PubChem SID: 164300840
• PubChem CID: 68284258

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

Physical Property

• Hydrophobicity(logP): 2.259

Product Information

• Purity: 95%