2-(2-chloro-6-fluorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 122617
• Molecular Formular: C12H16ClFN2
• Molecular Mass: 242.7202432
• Monoisotopic Mass: 242.09860442
• SMILES: c1(C(N2CCCC2)CN)c(Cl)cccc1F
• Canonical SMILES: NCC(c1c(F)cccc1Cl)N1CCCC1
• InChI: InChI=1S/C12H16ClFN2/c13-9-4-3-5-10(14)12(9)11(8-15)16-6-1-2-7-16/h3-5,11H,1-2,6-8,15H2
• InChIKey: ZWIIAFWOVYXJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethanamine; 2-(2-chloro-6-fluorophenyl)-2-(pyrrolidin-1-yl)ethanamine

Database IDs

• MDL Number: MFCD09262095
• PubChem SID: 162216970
• PubChem CID: 16642827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.71882474
• LogD (pH = 7.4): 0.9550968
• Log P: 2.32997
• Molar Refractivity: 64.7829 cm^3
• Polarizability: 25.230516 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%