N-(5-amino-2-fluorophenyl)-2-(4-chlorophenoxy)propanamide

• ChemBase ID: 23274
• Molecular Formular: C15H14ClFN2O2
• Molecular Mass: 308.7352632
• Monoisotopic Mass: 308.0727836
• SMILES: C(=O)(Nc1cc(N)ccc1F)C(Oc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1)Cl)C)Nc1cc(N)ccc1F
• InChI: InChI=1S/C15H14ClFN2O2/c1-9(21-12-5-2-10(16)3-6-12)15(20)19-14-8-11(18)4-7-13(14)17/h2-9H,18H2,1H3,(H,19,20)
• InChIKey: XSHWVTGUOWGWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(4-chlorophenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(4-chlorophenoxy)propanamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(4-chlorophenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997393
• PubChem SID: 160986581
• PubChem CID: 43080512

CALCULATED PROPERTIES

• Acid pKa: 11.098611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.210428
• LogD (pH = 7.4): 3.2143114
• Log P: 3.2144446
• Molar Refractivity: 81.0986 cm^3
• Polarizability: 30.037626 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