N-(5-amino-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide

• ChemBase ID: 23247
• Molecular Formular: C16H15Cl2FN2O2
• Molecular Mass: 357.2069032
• Monoisotopic Mass: 356.04946131
• SMILES: c1(NC(=O)CCCOc2c(cc(cc2)Cl)Cl)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)CCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H15Cl2FN2O2/c17-10-3-6-15(12(18)8-10)23-7-1-2-16(22)21-14-9-11(20)4-5-13(14)19/h3-6,8-9H,1-2,7,20H2,(H,21,22)
• InChIKey: OTKLXZZAUCEVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-4-(2,4-dichlorophenoxy) butanamide

Database IDs

• MDL Number: MFCD09997386
• PubChem SID: 160986554
• PubChem CID: 28306706

CALCULATED PROPERTIES

• Acid pKa: 11.906157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7711146
• LogD (pH = 7.4): 3.775332
• Log P: 3.775399
• Molar Refractivity: 90.8639 cm^3
• Polarizability: 33.81866 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false