1-(2,5-difluorophenyl)-2-methoxyethan-1-amine hydrochloride

• ChemBase ID: 263077
• Molecular Formular: C9H12ClF2NO
• Molecular Mass: 223.6474864
• Monoisotopic Mass: 223.05754813
• SMILES: c1(c(ccc(c1)F)F)C(N)COC.Cl
• Canonical SMILES: COCC(c1cc(F)ccc1F)N.Cl
• InChI: InChI=1S/C9H11F2NO.ClH/c1-13-5-9(12)7-4-6(10)2-3-8(7)11;/h2-4,9H,5,12H2,1H3;1H
• InChIKey: VFPKGTGDVUMMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorophenyl)-2-methoxyethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2,5-difluorophenyl)-2-methoxyethanamine hydrochloride
• Synonyms: 1-(2,5-difluorophenyl)-2-methoxyethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD13195961
• PubChem SID: 164318987
• PubChem CID: 45792234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2835623
• LogD (pH = 7.4): 0.32821783
• Log P: 1.3972096
• Molar Refractivity: 45.6779 cm^3
• Polarizability: 17.466103 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%