[4-fluoro-3-(3-methoxyphenoxymethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 261002
• Molecular Formular: C15H17ClFNO2
• Molecular Mass: 297.7523832
• Monoisotopic Mass: 297.09318469
• SMILES: c1(c(ccc(c1)CN)F)COc1cc(OC)ccc1.Cl
• Canonical SMILES: NCc1ccc(c(c1)COc1cccc(c1)OC)F.Cl
• InChI: InChI=1S/C15H16FNO2.ClH/c1-18-13-3-2-4-14(8-13)19-10-12-7-11(9-17)5-6-15(12)16;/h2-8H,9-10,17H2,1H3;1H
• InChIKey: DBSPFSLAVRYKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(3-methoxyphenoxymethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-fluoro-3-(3-methoxyphenoxymethyl)phenyl]methanamine hydrochloride
• Synonyms: [4-fluoro-3-(3-methoxyphenoxymethyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD12197274
• PubChem SID: 164316912
• PubChem CID: 45791682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32591954
• LogD (pH = 7.4): 0.69310695
• Log P: 2.6508467
• Molar Refractivity: 72.2868 cm^3
• Polarizability: 27.966469 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%