1-(2,4-dichloro-5-fluorophenyl)ethan-1-amine

• ChemBase ID: 237763
• Molecular Formular: C8H8Cl2FN
• Molecular Mass: 208.0602232
• Monoisotopic Mass: 207.00178284
• SMILES: c1(c(cc(c(c1)F)Cl)Cl)C(N)C
• Canonical SMILES: CC(c1cc(F)c(cc1Cl)Cl)N
• InChI: InChI=1S/C8H8Cl2FN/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-4H,12H2,1H3
• InChIKey: UUGIXMDBIAKDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichloro-5-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(2,4-dichloro-5-fluorophenyl)ethanamine
• Synonyms: 1-(2,4-dichloro-5-fluorophenyl)ethanamine

Database IDs

• CAS Number: 855715-32-1
• MDL Number: MFCD06655095
• PubChem SID: 164293673
• PubChem CID: 3833141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.08880144
• LogD (pH = 7.4): 1.0479316
• Log P: 2.8663805
• Molar Refractivity: 48.7762 cm^3
• Polarizability: 19.038809 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.972

Product Information

• Purity: 95%; 95+%