2,3,4,5-tetrachloro-6-nitro-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 83065
• Molecular Formular: C11H6Cl4N2O2S
• Molecular Mass: 372.05454
• Monoisotopic Mass: 369.89040916
• SMILES: [N+](=O)(c1c(c(c(c(c1NCc1cccs1)Cl)Cl)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NCc2cccs2)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C11H6Cl4N2O2S/c12-6-7(13)9(15)11(17(18)19)10(8(6)14)16-4-5-2-1-3-20-5/h1-3,16H,4H2
• InChIKey: ZGEIWOYOAQNOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrachloro-6-nitro-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 2,3,4,5-tetrachloro-6-nitro-N-(thiophen-2-ylmethyl)aniline
• Synonyms: N1-(2-thienylmethyl)-2,3,4,5-tetrachloro-6-nitroaniline

Database IDs

• MDL Number: MFCD00114895
• PubChem SID: 162070184
• PubChem CID: 2779531

CALCULATED PROPERTIES

• Acid pKa: 11.060723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.08954
• LogD (pH = 7.4): 6.0894513
• Log P: 6.0895414
• Molar Refractivity: 84.2982 cm^3
• Polarizability: 31.368736 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false