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

• ChemBase ID: 243257
• Molecular Formular: C11H14ClFN2
• Molecular Mass: 228.6936632
• Monoisotopic Mass: 228.08295436
• SMILES: c1(C2N(CCC2N)C)cc(c(cc1)Cl)F
• Canonical SMILES: CN1CCC(C1c1ccc(c(c1)F)Cl)N
• InChI: InChI=1S/C11H14ClFN2/c1-15-5-4-10(14)11(15)7-2-3-8(12)9(13)6-7/h2-3,6,10-11H,4-5,14H2,1H3
• InChIKey: SWUYIEMZURPOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19645202
• PubChem SID: 164299167
• PubChem CID: 64075223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1937137
• LogD (pH = 7.4): 0.13344872
• Log P: 1.8723743
• Molar Refractivity: 59.8085 cm^3
• Polarizability: 23.412985 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%