2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole

C5H4ClF3N2S — CID 119083852

IUPAC2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole
SMILESFC(F)(F)C(Cl)Sc1ncc[nH]1
InChIInChI=1S/C5H4ClF3N2S/c6-3(5(7,8)9)12-4-10-1-2-11-4/h1-3H,(H,10,11)
InChIKeyXSCXBNAFZAWDED-UHFFFAOYSA-N
MW216.62 g/mol
LogP2.63
Rot. Bonds2

About 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole

2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole (PubChem CID 119083852) has the molecular formula C5H4ClF3N2S and a molecular weight of 216.62 g/mol. Its IUPAC name is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole.

Molecular Properties

Compound Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole
PubChem CID119083852
Molecular FormulaC5H4ClF3N2S
Molecular Weight216.62 g/mol
Exact Mass215.97
IUPAC Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole
SMILESFC(F)(F)C(Cl)Sc1ncc[nH]1
InChIInChI=1S/C5H4ClF3N2S/c6-3(5(7,8)9)12-4-10-1-2-11-4/h1-3H,(H,10,11)
InChIKeyXSCXBNAFZAWDED-UHFFFAOYSA-N
XLogP2.63
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole?
The IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole (CID 119083852) is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole.
What is the SMILES notation for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole?
The canonical SMILES for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole is FC(F)(F)C(Cl)Sc1ncc[nH]1.
What is the InChIKey of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole?
The InChIKey is XSCXBNAFZAWDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2S/c6-3(5(7,8)9)12-4-10-1-2-11-4/h1-3H,(H,10,11).
What are the key properties of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole?
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole has a molecular weight of 216.62 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1H-imidazole is sourced from PubChem (CID 119083852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).