1-[3-fluoro-4-nitro-2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine

• ChemBase ID: 96592
• Molecular Formular: C15H18FN3O3
• Molecular Mass: 307.3201232
• Monoisotopic Mass: 307.13321967
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)N1CCCC1)N1CCCC1)[O-]
• Canonical SMILES: O=C(c1c(ccc(c1F)[N+](=O)[O-])N1CCCC1)N1CCCC1
• InChI: InChI=1S/C15H18FN3O3/c16-14-12(19(21)22)6-5-11(17-7-1-2-8-17)13(14)15(20)18-9-3-4-10-18/h5-6H,1-4,7-10H2
• InChIKey: SHWDWMVQYLKACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-nitro-2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine
• IUPAC Traditional name: 1-[3-fluoro-4-nitro-2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine
• Synonyms: [2-fluoro-3-nitro-6-(1-pyrrolidinyl)phenyl](1-pyrrolidinyl)methanone

Database IDs

• MDL Number: MFCD01567152
• PubChem SID: 162083241
• PubChem CID: 2781765

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.273563
• LogD (pH = 7.4): 2.2735631
• Log P: 2.2735631
• Molar Refractivity: 81.9815 cm^3
• Polarizability: 29.223944 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true