4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole

C9H3Cl4F3N2 — CID 118612414

IUPAC4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole
SMILESCn1c(C(F)(F)F)nc2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C9H3Cl4F3N2/c1-18-7-5(13)3(11)2(10)4(12)6(7)17-8(18)9(14,15)16/h1H3
InChIKeyYVUODVQNPODCDR-UHFFFAOYSA-N
MW337.94 g/mol
LogP5.21
Rot. Bonds

About 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole

4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole (PubChem CID 118612414) has the molecular formula C9H3Cl4F3N2 and a molecular weight of 337.94 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole
PubChem CID118612414
Molecular FormulaC9H3Cl4F3N2
Molecular Weight337.94 g/mol
Exact Mass335.90
IUPAC Name4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole
SMILESCn1c(C(F)(F)F)nc2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C9H3Cl4F3N2/c1-18-7-5(13)3(11)2(10)4(12)6(7)17-8(18)9(14,15)16/h1H3
InChIKeyYVUODVQNPODCDR-UHFFFAOYSA-N
XLogP5.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.94
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole (CID 118612414) is 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole is Cn1c(C(F)(F)F)nc2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole?
The InChIKey is YVUODVQNPODCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl4F3N2/c1-18-7-5(13)3(11)2(10)4(12)6(7)17-8(18)9(14,15)16/h1H3.
What are the key properties of 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole?
4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole has a molecular weight of 337.94 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-1-methyl-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 118612414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).