2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-amine

• ChemBase ID: 246787
• Molecular Formular: C12H16ClFN2
• Molecular Mass: 242.7202432
• Monoisotopic Mass: 242.09860442
• SMILES: c1(C2N(CCC2N)CC)cc(c(cc1)Cl)F
• Canonical SMILES: CCN1CCC(C1c1ccc(c(c1)F)Cl)N
• InChI: InChI=1S/C12H16ClFN2/c1-2-16-6-5-11(15)12(16)8-3-4-9(13)10(14)7-8/h3-4,7,11-12H,2,5-6,15H2,1H3
• InChIKey: JKJUMFRAYAWCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-amine
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-amine
• Synonyms: 2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-amine

Database IDs

• MDL Number: MFCD19645372
• PubChem SID: 164302697
• PubChem CID: 64074682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90820175
• LogD (pH = 7.4): 0.4857117
• Log P: 2.2291822
• Molar Refractivity: 64.5571 cm^3
• Polarizability: 25.248741 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%