[3-(2,2-difluoroethoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 268288
• Molecular Formular: C9H12ClF2NO
• Molecular Mass: 223.6474864
• Monoisotopic Mass: 223.05754813
• SMILES: C(COc1cc(CN)ccc1)(F)F.Cl
• Canonical SMILES: NCc1cccc(c1)OCC(F)F.Cl
• InChI: InChI=1S/C9H11F2NO.ClH/c10-9(11)6-13-8-3-1-2-7(4-8)5-12;/h1-4,9H,5-6,12H2;1H
• InChIKey: WJDPZOTWYADTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-difluoroethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(2,2-difluoroethoxy)phenyl]methanamine hydrochloride
• Synonyms: [3-(2,2-difluoroethoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD16622072
• PubChem SID: 164324198
• PubChem CID: 47003267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5725961
• LogD (pH = 7.4): -0.5769316
• Log P: 1.4076787
• Molar Refractivity: 45.555 cm^3
• Polarizability: 17.512411 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%