1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate

C8H7F5N2O3S — CID 91035290

IUPAC1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate
SMILESCC(Cc1csc(C(F)(F)C(F)(F)F)n1)O[N+](=O)[O-]
InChIInChI=1S/C8H7F5N2O3S/c1-4(18-15(16)17)2-5-3-19-6(14-5)7(9,10)8(11,12)13/h3-4H,2H2,1H3
InChIKeyUBUIDNRJIZTART-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.94
Rot. Bonds5

About 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate

1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate (PubChem CID 91035290) has the molecular formula C8H7F5N2O3S and a molecular weight of 306.21 g/mol. Its IUPAC name is 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate.

Molecular Properties

Compound Name1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate
PubChem CID91035290
Molecular FormulaC8H7F5N2O3S
Molecular Weight306.21 g/mol
Exact Mass306.01
IUPAC Name1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate
SMILESCC(Cc1csc(C(F)(F)C(F)(F)F)n1)O[N+](=O)[O-]
InChIInChI=1S/C8H7F5N2O3S/c1-4(18-15(16)17)2-5-3-19-6(14-5)7(9,10)8(11,12)13/h3-4H,2H2,1H3
InChIKeyUBUIDNRJIZTART-UHFFFAOYSA-N
XLogP2.94
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl 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 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate?
The IUPAC name of 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate (CID 91035290) is 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate.
What is the SMILES notation for 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate?
The canonical SMILES for 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate is CC(Cc1csc(C(F)(F)C(F)(F)F)n1)O[N+](=O)[O-].
What is the InChIKey of 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate?
The InChIKey is UBUIDNRJIZTART-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O3S/c1-4(18-15(16)17)2-5-3-19-6(14-5)7(9,10)8(11,12)13/h3-4H,2H2,1H3.
What are the key properties of 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate?
1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate has a molecular weight of 306.21 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]propan-2-yl nitrate is sourced from PubChem (CID 91035290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).