N-(5-amino-2-fluorophenyl)-2-[4-(propan-2-yl)phenoxy]propanamide

• ChemBase ID: 23302
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: C(=O)(Nc1cc(N)ccc1F)C(Oc1ccc(cc1)C(C)C)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1)C(C)C)C)Nc1cc(N)ccc1F
• InChI: InChI=1S/C18H21FN2O2/c1-11(2)13-4-7-15(8-5-13)23-12(3)18(22)21-17-10-14(20)6-9-16(17)19/h4-12H,20H2,1-3H3,(H,21,22)
• InChIKey: CIIDOMZFWAGHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-[4-(propan-2-yl)phenoxy]propanamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(4-isopropylphenoxy)propanamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(4-isopropylphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997418
• PubChem SID: 160986609
• PubChem CID: 46735852

CALCULATED PROPERTIES

• Acid pKa: 11.098611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.851023
• LogD (pH = 7.4): 3.855271
• Log P: 3.8554091
• Molar Refractivity: 90.4846 cm^3
• Polarizability: 33.564514 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false