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

C5H2F3NOS — CID 23560689

IUPAC4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C5H2F3NOS/c6-5(7,8)3-2-11-4(1-10)9-3/h1-2H
InChIKeyKESSGSGWVZVSBE-UHFFFAOYSA-N
MW181.14 g/mol
LogP1.97
Rot. Bonds1

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

4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde (PubChem CID 23560689) has the molecular formula C5H2F3NOS and a molecular weight of 181.14 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
PubChem CID23560689
Molecular FormulaC5H2F3NOS
Molecular Weight181.14 g/mol
Exact Mass180.98
IUPAC Name4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C5H2F3NOS/c6-5(7,8)3-2-11-4(1-10)9-3/h1-2H
InChIKeyKESSGSGWVZVSBE-UHFFFAOYSA-N
XLogP1.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 51.97
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-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde (CID 23560689) is 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde is O=Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is KESSGSGWVZVSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NOS/c6-5(7,8)3-2-11-4(1-10)9-3/h1-2H.
What are the key properties of 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde?
4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 181.14 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 23560689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).