3-fluoro-4-[2-(propan-2-yl)pyrrolidin-1-yl]aniline dihydrochloride

• ChemBase ID: 247480
• Molecular Formular: C13H21Cl2FN2
• Molecular Mass: 295.2236432
• Monoisotopic Mass: 294.10658226
• SMILES: N1(c2c(cc(cc2)N)F)C(C(C)C)CCC1.Cl.Cl
• Canonical SMILES: CC(C1CCCN1c1ccc(cc1F)N)C.Cl.Cl
• InChI: InChI=1S/C13H19FN2.2ClH/c1-9(2)12-4-3-7-16(12)13-6-5-10(15)8-11(13)14;;/h5-6,8-9,12H,3-4,7,15H2,1-2H3;2*1H
• InChIKey: RFLYECKYPJWREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[2-(propan-2-yl)pyrrolidin-1-yl]aniline dihydrochloride
• IUPAC Traditional name: 3-fluoro-4-(2-isopropylpyrrolidin-1-yl)aniline dihydrochloride
• Synonyms: 3-fluoro-4-[2-(propan-2-yl)pyrrolidin-1-yl]aniline dihydrochloride

Database IDs

• PubChem SID: 164303390
• PubChem CID: 71758232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9982
• LogD (pH = 7.4): 3.1034105
• Log P: 3.1049333
• Molar Refractivity: 66.3588 cm^3
• Polarizability: 24.419205 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%