3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde

C12H8F3NOS — CID 175202314

IUPAC3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nsc1CC(F)(F)F
InChIInChI=1S/C12H8F3NOS/c13-12(14,15)6-10-9(7-17)11(16-18-10)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyPIHYGDLLORVQQQ-UHFFFAOYSA-N
MW271.26 g/mol
LogP3.73
Rot. Bonds3

About 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde

3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde (PubChem CID 175202314) has the molecular formula C12H8F3NOS and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde
PubChem CID175202314
Molecular FormulaC12H8F3NOS
Molecular Weight271.26 g/mol
Exact Mass271.03
IUPAC Name3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nsc1CC(F)(F)F
InChIInChI=1S/C12H8F3NOS/c13-12(14,15)6-10-9(7-17)11(16-18-10)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyPIHYGDLLORVQQQ-UHFFFAOYSA-N
XLogP3.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 53.73
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 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde?
The IUPAC name of 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde (CID 175202314) is 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde.
What is the SMILES notation for 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde?
The canonical SMILES for 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde is O=Cc1c(-c2ccccc2)nsc1CC(F)(F)F.
What is the InChIKey of 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde?
The InChIKey is PIHYGDLLORVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NOS/c13-12(14,15)6-10-9(7-17)11(16-18-10)8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde?
3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde has a molecular weight of 271.26 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole-4-carbaldehyde is sourced from PubChem (CID 175202314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).