[2,4-bis(difluoromethoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 237790
• Molecular Formular: C9H10ClF4NO2
• Molecular Mass: 275.6278128
• Monoisotopic Mass: 275.03361913
• SMILES: c1(OC(F)F)cc(OC(F)F)ccc1CN.Cl
• Canonical SMILES: NCc1ccc(cc1OC(F)F)OC(F)F.Cl
• InChI: InChI=1S/C9H9F4NO2.ClH/c10-8(11)15-6-2-1-5(4-14)7(3-6)16-9(12)13;/h1-3,8-9H,4,14H2;1H
• InChIKey: UGJDULNCACEIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4-bis(difluoromethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2,4-bis(difluoromethoxy)phenyl]methanamine hydrochloride
• Synonyms: [2,4-bis(difluoromethoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22375264
• PubChem SID: 164293700
• PubChem CID: 71756009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2393237
• LogD (pH = 7.4): 1.1410414
• Log P: 2.6371882
• Molar Refractivity: 47.4756 cm^3
• Polarizability: 18.054333 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.994

Product Information

• Purity: 95%