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

• ChemBase ID: 262274
• Molecular Formular: C8H9ClFN
• Molecular Mass: 173.6151632
• Monoisotopic Mass: 173.04075519
• SMILES: c1(cc(ccc1F)C(N)C)Cl
• Canonical SMILES: CC(c1ccc(c(c1)Cl)F)N
• InChI: InChI=1S/C8H9ClFN/c1-5(11)6-2-3-8(10)7(9)4-6/h2-5H,11H2,1H3
• InChIKey: QHARBBFZGIDKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)ethanamine
• Synonyms: 1-(3-chloro-4-fluorophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD11156214
• PubChem SID: 164318184
• PubChem CID: 18543184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7320556
• LogD (pH = 7.4): 0.15134306
• Log P: 2.2623358
• Molar Refractivity: 43.9714 cm^3
• Polarizability: 17.101923 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%