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

• ChemBase ID: 243992
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)N)F
• Canonical SMILES: Nc1ccc(c(c1)F)C(=O)N1CCCC1
• InChI: InChI=1S/C11H13FN2O/c12-10-7-8(13)3-4-9(10)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
• InChIKey: JURATKBVLXAVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 3-fluoro-4-(pyrrolidine-1-carbonyl)aniline
• Synonyms: 3-fluoro-4-(pyrrolidine-1-carbonyl)aniline

Database IDs

• MDL Number: MFCD16084594
• PubChem SID: 164299902
• PubChem CID: 61708369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9903151
• LogD (pH = 7.4): 0.99080545
• Log P: 0.9908117
• Molar Refractivity: 57.3876 cm^3
• Polarizability: 20.635925 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%