1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidine

• ChemBase ID: 95269
• Molecular Formular: C12H12ClF3N2O2
• Molecular Mass: 308.6840896
• Monoisotopic Mass: 308.05393997
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N1CCCCC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1N1CCCCC1)Cl)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N2O2/c13-9-7-10(17-4-2-1-3-5-17)11(18(19)20)6-8(9)12(14,15)16/h6-7H,1-5H2
• InChIKey: ASFBVMIFNSEGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidine
• IUPAC Traditional name: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidine
• Synonyms: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidine

Database IDs

• MDL Number: MFCD01569663
• PubChem SID: 162081919
• PubChem CID: 2779468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3535323
• LogD (pH = 7.4): 4.3535333
• Log P: 4.3535333
• Molar Refractivity: 70.7318 cm^3
• Polarizability: 25.068373 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true