1-(3-chloro-4-fluorophenyl)pyrrolidine

• ChemBase ID: 96963
• Molecular Formular: C10H11ClFN
• Molecular Mass: 199.6524432
• Monoisotopic Mass: 199.05640526
• SMILES: N1(c2cc(c(cc2)F)Cl)CCCC1
• Canonical SMILES: Fc1ccc(cc1Cl)N1CCCC1
• InChI: InChI=1S/C10H11ClFN/c11-9-7-8(3-4-10(9)12)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: RYEWSNZSVSTBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)pyrrolidine
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)pyrrolidine
• Synonyms: 1-(3-Chloro-4-fluorophenyl)pyrrolidine

Database IDs

• PubChem SID: 162104941
• PubChem CID: 26985686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2330317
• LogD (pH = 7.4): 3.2338235
• Log P: 3.2338338
• Molar Refractivity: 53.0488 cm^3
• Polarizability: 19.68291 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant