2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde

C8H6F3NO2S — CID 58378435

IUPAC2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(CC(=O)CC(F)(F)F)s1
InChIInChI=1S/C8H6F3NO2S/c9-8(10,11)2-5(14)1-7-12-3-6(4-13)15-7/h3-4H,1-2H2
InChIKeyYMXUWUVXBVSWIP-UHFFFAOYSA-N
MW237.20 g/mol
LogP2.02
Rot. Bonds4

About 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde

2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 58378435) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde
PubChem CID58378435
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(CC(=O)CC(F)(F)F)s1
InChIInChI=1S/C8H6F3NO2S/c9-8(10,11)2-5(14)1-7-12-3-6(4-13)15-7/h3-4H,1-2H2
InChIKeyYMXUWUVXBVSWIP-UHFFFAOYSA-N
XLogP2.02
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde (CID 58378435) is 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(CC(=O)CC(F)(F)F)s1.
What is the InChIKey of 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is YMXUWUVXBVSWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c9-8(10,11)2-5(14)1-7-12-3-6(4-13)15-7/h3-4H,1-2H2.
What are the key properties of 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde?
2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 237.20 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 58378435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).