4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde

C6H4F3NOS — CID 167449138

IUPAC4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(CC(F)(F)F)cs1
InChIInChI=1S/C6H4F3NOS/c7-6(8,9)1-4-3-12-5(2-11)10-4/h2-3H,1H2
InChIKeyVABUGZXBCUDSBI-UHFFFAOYSA-N
MW195.16 g/mol
LogP2.06
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde

4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde (PubChem CID 167449138) has the molecular formula C6H4F3NOS and a molecular weight of 195.16 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde
PubChem CID167449138
Molecular FormulaC6H4F3NOS
Molecular Weight195.16 g/mol
Exact Mass195.00
IUPAC Name4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(CC(F)(F)F)cs1
InChIInChI=1S/C6H4F3NOS/c7-6(8,9)1-4-3-12-5(2-11)10-4/h2-3H,1H2
InChIKeyVABUGZXBCUDSBI-UHFFFAOYSA-N
XLogP2.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde (CID 167449138) is 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde is O=Cc1nc(CC(F)(F)F)cs1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is VABUGZXBCUDSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NOS/c7-6(8,9)1-4-3-12-5(2-11)10-4/h2-3H,1H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde?
4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 195.16 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 167449138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).