2-fluoro-6-(pyrrolidin-1-yl)aniline

• ChemBase ID: 269348
• Molecular Formular: C10H13FN2
• Molecular Mass: 180.2220232
• Monoisotopic Mass: 180.10627665
• SMILES: c1(c(N2CCCC2)cccc1F)N
• Canonical SMILES: Nc1c(F)cccc1N1CCCC1
• InChI: InChI=1S/C10H13FN2/c11-8-4-3-5-9(10(8)12)13-6-1-2-7-13/h3-5H,1-2,6-7,12H2
• InChIKey: KVQQZPSWPXPGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 2-fluoro-6-(pyrrolidin-1-yl)aniline
• Synonyms: 2-fluoro-6-(pyrrolidin-1-yl)aniline

Database IDs

• MDL Number: MFCD12149452
• PubChem SID: 164325258
• PubChem CID: 50989645

CALCULATED PROPERTIES

• Acid pKa: 18.671371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7996969
• LogD (pH = 7.4): 1.8008484
• Log P: 1.8008631
• Molar Refractivity: 52.9444 cm^3
• Polarizability: 18.90583 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%