N-(3-amino-4-fluorophenyl)cyclobutanecarboxamide

• ChemBase ID: 45482
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C11H13FN2O/c12-9-5-4-8(6-10(9)13)14-11(15)7-2-1-3-7/h4-7H,1-3,13H2,(H,14,15)
• InChIKey: QDGXRNOPFBCGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)cyclobutanecarboxamide
• Synonyms: N-(3-Amino-4-fluorophenyl)cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD09049983
• PubChem SID: 162050245
• PubChem CID: 16777521

CALCULATED PROPERTIES

• Acid pKa: 14.20221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7489238
• LogD (pH = 7.4): 1.7490948
• Log P: 1.7490971
• Molar Refractivity: 57.838 cm^3
• Polarizability: 20.833757 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false