[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 265504
• Molecular Formular: C14H11ClF5NO
• Molecular Mass: 339.688256
• Monoisotopic Mass: 339.04493276
• SMILES: C(c1cc(Oc2cc(c(cc2)F)F)ccc1CN)(F)(F)F.Cl
• Canonical SMILES: NCc1ccc(cc1C(F)(F)F)Oc1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C14H10F5NO.ClH/c15-12-4-3-10(6-13(12)16)21-9-2-1-8(7-20)11(5-9)14(17,18)19;/h1-6H,7,20H2;1H
• InChIKey: AELMIEIGACJDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methanamine hydrochloride
• Synonyms: [4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD15209548
• PubChem SID: 164321414
• PubChem CID: 47002423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8146124
• LogD (pH = 7.4): 1.9833634
• Log P: 3.7625537
• Molar Refractivity: 67.1787 cm^3
• Polarizability: 24.65186 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 4.291

Product Information

• Purity: 95%