4-fluoro-3-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 121220
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: c1(C(=O)N2CCCC2)c(ccc(c1)N)F
• Canonical SMILES: O=C(c1cc(N)ccc1F)N1CCCC1
• InChI: InChI=1S/C11H13FN2O/c12-10-4-3-8(13)7-9(10)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
• InChIKey: DTIYMBPKWVGCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-fluoro-3-(pyrrolidine-1-carbonyl)aniline
• Synonyms: (5-amino-2-fluorophenyl)(pyrrolidin-1-yl)methanone

Database IDs

• PubChem SID: 162215573
• PubChem CID: 43510666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98964274
• LogD (pH = 7.4): 0.990797
• Log P: 0.9908117
• Molar Refractivity: 57.3876 cm^3
• Polarizability: 20.636694 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true