N-(3-amino-4-methylphenyl)-2-(3-fluorophenoxy)acetamide

• ChemBase ID: 45546
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: c1(cc(NC(=O)COc2cc(F)ccc2)ccc1C)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)C)COc1cccc(c1)F
• InChI: InChI=1S/C15H15FN2O2/c1-10-5-6-12(8-14(10)17)18-15(19)9-20-13-4-2-3-11(16)7-13/h2-8H,9,17H2,1H3,(H,18,19)
• InChIKey: RHGOBWQGXTZGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-2-(3-fluorophenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-2-(3-fluorophenoxy)acetamide
• Synonyms: N-(3-Amino-4-methylphenyl)-2-(3-fluorophenoxy)-acetamide

Database IDs

• MDL Number: MFCD12666600
• PubChem SID: 162050309
• PubChem CID: 43376535

CALCULATED PROPERTIES

• Acid pKa: 12.651457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5497372
• LogD (pH = 7.4): 2.5549874
• Log P: 2.555057
• Molar Refractivity: 76.8411 cm^3
• Polarizability: 28.055983 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false