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

• ChemBase ID: 273207
• Molecular Formular: C8H9Cl3FN
• Molecular Mass: 244.5211632
• Monoisotopic Mass: 242.97846055
• SMILES: c1(c(cc(c(c1)F)Cl)Cl)C(N)C.Cl
• Canonical SMILES: CC(c1cc(F)c(cc1Cl)Cl)N.Cl
• InChI: InChI=1S/C8H8Cl2FN.ClH/c1-4(12)5-2-8(11)7(10)3-6(5)9;/h2-4H,12H2,1H3;1H
• InChIKey: OPFAKCCCEVMAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483289
• PubChem SID: 164329117
• PubChem CID: 54592783

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%