5-(3-fluorophenoxymethyl)-2-methoxyaniline

• ChemBase ID: 265508
• Molecular Formular: C14H14FNO2
• Molecular Mass: 247.2648632
• Monoisotopic Mass: 247.10085691
• SMILES: c1(c(ccc(c1)COc1cc(F)ccc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)COc1cccc(c1)F
• InChI: InChI=1S/C14H14FNO2/c1-17-14-6-5-10(7-13(14)16)9-18-12-4-2-3-11(15)8-12/h2-8H,9,16H2,1H3
• InChIKey: OOECXWAJHCDUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-2-methoxyaniline
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-2-methoxyaniline
• Synonyms: 5-(3-fluorophenoxymethyl)-2-methoxyaniline

Database IDs

• MDL Number: MFCD11123632
• PubChem SID: 164321418
• PubChem CID: 29565949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6857724
• LogD (pH = 7.4): 2.6960201
• Log P: 2.6961524
• Molar Refractivity: 68.5138 cm^3
• Polarizability: 25.753439 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%