N-(5-amino-2-fluorophenyl)-2-(2-chlorophenoxy)propanamide

• ChemBase ID: 23282
• Molecular Formular: C15H14ClFN2O2
• Molecular Mass: 308.7352632
• Monoisotopic Mass: 308.0727836
• SMILES: C(=O)(Nc1cc(N)ccc1F)C(Oc1c(Cl)cccc1)C
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)C(Oc1ccccc1Cl)C)F
• InChI: InChI=1S/C15H14ClFN2O2/c1-9(21-14-5-3-2-4-11(14)16)15(20)19-13-8-10(18)6-7-12(13)17/h2-9H,18H2,1H3,(H,19,20)
• InChIKey: JOKAIKYXPDRPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(2-chlorophenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(2-chlorophenoxy)propanamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(2-chlorophenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997399
• PubChem SID: 160986589
• PubChem CID: 43078866

CALCULATED PROPERTIES

• Acid pKa: 11.098574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2113512
• LogD (pH = 7.4): 3.214323
• Log P: 3.2144446
• Molar Refractivity: 81.0986 cm^3
• Polarizability: 30.063292 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