N-(5-amino-2-fluorophenyl)-4-(propan-2-yloxy)benzamide

• ChemBase ID: 23300
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)Nc1cc(N)ccc1F)C
• InChI: InChI=1S/C16H17FN2O2/c1-10(2)21-13-6-3-11(4-7-13)16(20)19-15-9-12(18)5-8-14(15)17/h3-10H,18H2,1-2H3,(H,19,20)
• InChIKey: LTQHPOLSQZNUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-4-(propan-2-yloxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-4-isopropoxybenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-4-isopropoxybenzamide

Database IDs

• MDL Number: MFCD09997416
• PubChem SID: 160986607
• PubChem CID: 28306748

CALCULATED PROPERTIES

• Acid pKa: 10.920506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9911206
• LogD (pH = 7.4): 2.9944484
• Log P: 2.9946184
• Molar Refractivity: 82.1389 cm^3
• Polarizability: 29.941946 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