3-fluoro-4-(pyrrolidin-1-yl)aniline dihydrochloride

• ChemBase ID: 31486
• Molecular Formular: C10H15Cl2FN2
• Molecular Mass: 253.1439032
• Monoisotopic Mass: 252.05963207
• SMILES: c1(N2CCCC2)c(cc(cc1)N)F.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C10H13FN2.2ClH/c11-9-7-8(12)3-4-10(9)13-5-1-2-6-13;;/h3-4,7H,1-2,5-6,12H2;2*1H
• InChIKey: WWGRTJMWXKARIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(pyrrolidin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-fluoro-4-(pyrrolidin-1-yl)aniline dihydrochloride
• Synonyms: 3-Fluoro-4-pyrrolidin-1-yl-phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD08087469
• PubChem SID: 160994793
• PubChem CID: 16495741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7080971
• LogD (pH = 7.4): 1.7995614
• Log P: 1.8008631
• Molar Refractivity: 52.9444 cm^3
• Polarizability: 18.90417 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false