2-chloro-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 260636
• Molecular Formular: C12H12Cl3NO
• Molecular Mass: 292.58878
• Monoisotopic Mass: 290.99844705
• SMILES: N1(C(c2cc(c(cc2)Cl)Cl)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H12Cl3NO/c13-7-12(17)16-5-1-2-11(16)8-3-4-9(14)10(15)6-8/h3-4,6,11H,1-2,5,7H2
• InChIKey: IFFSOGMHTKKPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-chloro-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD13154490
• PubChem SID: 164316546
• PubChem CID: 54592481

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3525345
• LogD (pH = 7.4): 3.3525345
• Log P: 3.3525345
• Molar Refractivity: 70.4459 cm^3
• Polarizability: 27.528584 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%