2-[2-(difluoromethoxy)phenyl]cyclopropan-1-amine hydrochloride

• ChemBase ID: 278152
• Molecular Formular: C10H12ClF2NO
• Molecular Mass: 235.6581864
• Monoisotopic Mass: 235.05754813
• SMILES: C1(CC1N)c1c(OC(F)F)cccc1.Cl
• Canonical SMILES: FC(Oc1ccccc1C1CC1N)F.Cl
• InChI: InChI=1S/C10H11F2NO.ClH/c11-10(12)14-9-4-2-1-3-6(9)7-5-8(7)13;/h1-4,7-8,10H,5,13H2;1H
• InChIKey: ADEHMUXHUAEOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(difluoromethoxy)phenyl]cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(difluoromethoxy)phenyl]cyclopropan-1-amine hydrochloride
• Synonyms: 2-[2-(difluoromethoxy)phenyl]cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982512
• PubChem SID: 164334062
• PubChem CID: 53536949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8834964
• LogD (pH = 7.4): 0.026054485
• Log P: 2.1079695
• Molar Refractivity: 48.1687 cm^3
• Polarizability: 18.561441 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%