[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine

• ChemBase ID: 244770
• Molecular Formular: C12H16ClFN2
• Molecular Mass: 242.7202432
• Monoisotopic Mass: 242.09860442
• SMILES: c1(C2N(CCC2CN)C)cc(c(cc1)Cl)F
• Canonical SMILES: NCC1CCN(C1c1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C12H16ClFN2/c1-16-5-4-9(7-15)12(16)8-2-3-10(13)11(14)6-8/h2-3,6,9,12H,4-5,7,15H2,1H3
• InChIKey: ROGPDGDVTBVNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
• Synonyms: [2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD19644579
• PubChem SID: 164300680
• PubChem CID: 64064845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4120524
• LogD (pH = 7.4): -0.59856075
• Log P: 1.9899229
• Molar Refractivity: 64.7921 cm^3
• Polarizability: 25.24891 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%