2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile

C8H7F3N2OS — CID 103476673

IUPAC2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile
SMILESN#CCc1csc(COCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)5-14-3-7-13-6(1-2-12)4-15-7/h4H,1,3,5H2
InChIKeyHOXADCQOPICQAR-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.29
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile

2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 103476673) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID103476673
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile
SMILESN#CCc1csc(COCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)5-14-3-7-13-6(1-2-12)4-15-7/h4H,1,3,5H2
InChIKeyHOXADCQOPICQAR-UHFFFAOYSA-N
XLogP2.29
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile (CID 103476673) is 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile is N#CCc1csc(COCC(F)(F)F)n1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is HOXADCQOPICQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c9-8(10,11)5-14-3-7-13-6(1-2-12)4-15-7/h4H,1,3,5H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 236.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 103476673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).