4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione

C11H10ClF3N2OS — CID 63828627

IUPAC4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
SMILESFC(F)(F)COCCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C11H10ClF3N2OS/c12-7-2-1-3-8-9(7)17(10(19)16-8)4-5-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,19)
InChIKeyNQHPQBHPHMSRFK-UHFFFAOYSA-N
MW310.73 g/mol
LogP3.93
Rot. Bonds4

About 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione

4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione (PubChem CID 63828627) has the molecular formula C11H10ClF3N2OS and a molecular weight of 310.73 g/mol. Its IUPAC name is 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
PubChem CID63828627
Molecular FormulaC11H10ClF3N2OS
Molecular Weight310.73 g/mol
Exact Mass310.02
IUPAC Name4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
SMILESFC(F)(F)COCCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C11H10ClF3N2OS/c12-7-2-1-3-8-9(7)17(10(19)16-8)4-5-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,19)
InChIKeyNQHPQBHPHMSRFK-UHFFFAOYSA-N
XLogP3.93
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 53.93
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 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione (CID 63828627) is 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione is FC(F)(F)COCCn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is NQHPQBHPHMSRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2OS/c12-7-2-1-3-8-9(7)17(10(19)16-8)4-5-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,19).
What are the key properties of 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 310.73 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63828627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).