4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile

C6H2ClF3N2OS — CID 130580624

IUPAC4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(OCC(F)(F)F)nc1Cl
InChIInChI=1S/C6H2ClF3N2OS/c7-4-3(1-11)14-5(12-4)13-2-6(8,9)10/h2H2
InChIKeyQWJCYWAQPQNODS-UHFFFAOYSA-N
MW242.61 g/mol
LogP2.61
Rot. Bonds2

About 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile

4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile (PubChem CID 130580624) has the molecular formula C6H2ClF3N2OS and a molecular weight of 242.61 g/mol. Its IUPAC name is 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile
PubChem CID130580624
Molecular FormulaC6H2ClF3N2OS
Molecular Weight242.61 g/mol
Exact Mass241.95
IUPAC Name4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(OCC(F)(F)F)nc1Cl
InChIInChI=1S/C6H2ClF3N2OS/c7-4-3(1-11)14-5(12-4)13-2-6(8,9)10/h2H2
InChIKeyQWJCYWAQPQNODS-UHFFFAOYSA-N
XLogP2.61
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile (CID 130580624) is 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile is N#Cc1sc(OCC(F)(F)F)nc1Cl.
What is the InChIKey of 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile?
The InChIKey is QWJCYWAQPQNODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF3N2OS/c7-4-3(1-11)14-5(12-4)13-2-6(8,9)10/h2H2.
What are the key properties of 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile has a molecular weight of 242.61 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).