3-fluoro-5-(pyrrolidin-1-yl)aniline

• ChemBase ID: 267444
• Molecular Formular: C10H13FN2
• Molecular Mass: 180.2220232
• Monoisotopic Mass: 180.10627665
• SMILES: c1(N2CCCC2)cc(cc(c1)F)N
• Canonical SMILES: Nc1cc(F)cc(c1)N1CCCC1
• InChI: InChI=1S/C10H13FN2/c11-8-5-9(12)7-10(6-8)13-3-1-2-4-13/h5-7H,1-4,12H2
• InChIKey: SNPUUEFAXHZDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 3-fluoro-5-(pyrrolidin-1-yl)aniline
• Synonyms: 3-fluoro-5-(pyrrolidin-1-yl)aniline

Database IDs

• MDL Number: MFCD12799890
• PubChem SID: 164323354
• PubChem CID: 22636152

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.787356
• LogD (pH = 7.4): 1.8006904
• Log P: 1.8008631
• Molar Refractivity: 52.9444 cm^3
• Polarizability: 18.904543 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%