2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate

C8H9F3N2O4S — CID 11254667

IUPAC2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C(O)C(F)(F)F)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C8H9F3N2O4S/c1-4-5(2-3-17-13(15)16)18-7(12-4)6(14)8(9,10)11/h6,14H,2-3H2,1H3
InChIKeyOFRWRCIVDKZERC-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.80
Rot. Bonds5

About 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate

2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11254667) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11254667
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C(O)C(F)(F)F)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C8H9F3N2O4S/c1-4-5(2-3-17-13(15)16)18-7(12-4)6(14)8(9,10)11/h6,14H,2-3H2,1H3
InChIKeyOFRWRCIVDKZERC-UHFFFAOYSA-N
XLogP1.80
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate (CID 11254667) is 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(C(O)C(F)(F)F)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is OFRWRCIVDKZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c1-4-5(2-3-17-13(15)16)18-7(12-4)6(14)8(9,10)11/h6,14H,2-3H2,1H3.
What are the key properties of 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate?
2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 286.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11254667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).