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

C6H5F2NOS — CID 84767278

IUPAC2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde
SMILESCC(F)(F)c1nc(C=O)cs1
InChIInChI=1S/C6H5F2NOS/c1-6(7,8)5-9-4(2-10)3-11-5/h2-3H,1H3
InChIKeyQYUPEHAELUHFRF-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.07
Rot. Bonds2

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

2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde (PubChem CID 84767278) has the molecular formula C6H5F2NOS and a molecular weight of 177.18 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde
PubChem CID84767278
Molecular FormulaC6H5F2NOS
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde
SMILESCC(F)(F)c1nc(C=O)cs1
InChIInChI=1S/C6H5F2NOS/c1-6(7,8)5-9-4(2-10)3-11-5/h2-3H,1H3
InChIKeyQYUPEHAELUHFRF-UHFFFAOYSA-N
XLogP2.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.07
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 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde (CID 84767278) is 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde is CC(F)(F)c1nc(C=O)cs1.
What is the InChIKey of 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is QYUPEHAELUHFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NOS/c1-6(7,8)5-9-4(2-10)3-11-5/h2-3H,1H3.
What are the key properties of 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde?
2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 177.18 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 84767278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).