N-[(5-bromo-2-methoxyphenyl)methyl]-2-fluoroaniline

• ChemBase ID: 237445
• Molecular Formular: C14H13BrFNO
• Molecular Mass: 310.1615232
• Monoisotopic Mass: 309.01645426
• SMILES: c1(c(ccc(c1)Br)OC)CNc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1CNc1ccccc1F)Br
• InChI: InChI=1S/C14H13BrFNO/c1-18-14-7-6-11(15)8-10(14)9-17-13-5-3-2-4-12(13)16/h2-8,17H,9H2,1H3
• InChIKey: AELJLQUBEVOBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromo-2-methoxyphenyl)methyl]-2-fluoroaniline
• IUPAC Traditional name: N-[(5-bromo-2-methoxyphenyl)methyl]-2-fluoroaniline
• Synonyms: N-[(5-bromo-2-methoxyphenyl)methyl]-2-fluoroaniline

Database IDs

• MDL Number: MFCD11177413
• PubChem SID: 164293355
• PubChem CID: 43088007

CALCULATED PROPERTIES

• Acid pKa: 16.135122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9240005
• LogD (pH = 7.4): 3.9242768
• Log P: 3.9242804
• Molar Refractivity: 75.1668 cm^3
• Polarizability: 27.871634 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.456

Product Information

• Purity: 95%