6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione

C11H9ClF4N2OS — CID 66078281

IUPAC6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCOCC(F)(F)F
InChIInChI=1S/C11H9ClF4N2OS/c12-6-3-8-9(4-7(6)13)18(10(20)17-8)1-2-19-5-11(14,15)16/h3-4H,1-2,5H2,(H,17,20)
InChIKeyNKLUWBNYCRTRNE-UHFFFAOYSA-N
MW328.72 g/mol
LogP4.07
Rot. Bonds4

About 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione (PubChem CID 66078281) has the molecular formula C11H9ClF4N2OS and a molecular weight of 328.72 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
PubChem CID66078281
Molecular FormulaC11H9ClF4N2OS
Molecular Weight328.72 g/mol
Exact Mass328.01
IUPAC Name6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCOCC(F)(F)F
InChIInChI=1S/C11H9ClF4N2OS/c12-6-3-8-9(4-7(6)13)18(10(20)17-8)1-2-19-5-11(14,15)16/h3-4H,1-2,5H2,(H,17,20)
InChIKeyNKLUWBNYCRTRNE-UHFFFAOYSA-N
XLogP4.07
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione (CID 66078281) is 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2CCOCC(F)(F)F.
What is the InChIKey of 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is NKLUWBNYCRTRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4N2OS/c12-6-3-8-9(4-7(6)13)18(10(20)17-8)1-2-19-5-11(14,15)16/h3-4H,1-2,5H2,(H,17,20).
What are the key properties of 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 328.72 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66078281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).