1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 293186
• Molecular Formular: C17H15FN2O3
• Molecular Mass: 314.3110032
• Monoisotopic Mass: 314.10667057
• SMILES: O=C(C1(C(=O)Nc2ccc(O)cc2)CC1)Nc1ccc(F)cc1
• Canonical SMILES: Oc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H15FN2O3/c18-11-1-3-12(4-2-11)19-15(22)17(9-10-17)16(23)20-13-5-7-14(21)8-6-13/h1-8,21H,9-10H2,(H,19,22)(H,20,23)
• InChIKey: FSFMBVMXIPQPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: 1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N-(4-Fluorophenyl)-N'-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide

Database IDs

• CAS Number: 849217-60-3
• PubChem SID: 180678717
• PubChem CID: 57810197

CALCULATED PROPERTIES

• Acid pKa: 9.448909
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0118492
• LogD (pH = 7.4): 3.0080574
• Log P: 3.0118978
• Molar Refractivity: 85.013 cm^3
• Polarizability: 31.105679 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%