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

• ChemBase ID: 45495
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C12H15FN2O/c13-10-6-5-9(7-11(10)14)15-12(16)8-3-1-2-4-8/h5-8H,1-4,14H2,(H,15,16)
• InChIKey: SWDPRNCFJSLZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045289
• PubChem SID: 162050258
• PubChem CID: 16772962

CALCULATED PROPERTIES

• Acid pKa: 14.202211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1934788
• LogD (pH = 7.4): 2.1936634
• Log P: 2.1936657
• Molar Refractivity: 62.439 cm^3
• Polarizability: 22.665495 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