4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde

C8H7ClF3NO2S — CID 82788093

IUPAC4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(OCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C8H7ClF3NO2S/c9-6-5(4-14)16-7(13-6)15-3-1-2-8(10,11)12/h4H,1-3H2
InChIKeyZDCMTOXHDXDFHS-UHFFFAOYSA-N
MW273.66 g/mol
LogP3.33
Rot. Bonds5

About 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde (PubChem CID 82788093) has the molecular formula C8H7ClF3NO2S and a molecular weight of 273.66 g/mol. Its IUPAC name is 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde
PubChem CID82788093
Molecular FormulaC8H7ClF3NO2S
Molecular Weight273.66 g/mol
Exact Mass272.98
IUPAC Name4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(OCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C8H7ClF3NO2S/c9-6-5(4-14)16-7(13-6)15-3-1-2-8(10,11)12/h4H,1-3H2
InChIKeyZDCMTOXHDXDFHS-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.66
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dichloro-1,3-thiazole-5-carboxaldehyde
CID 1488672
4-Chloro-2-methoxy-1,3-thiazole-5-carbaldehyde
CID 33777885
2-Bromo-4-chloro-1,3-thiazole-5-carbaldehyde
CID 15141968
4-Chloro-2-methyl-1,3-thiazole-5-carbaldehyde
CID 21052312
4-Chloro-2-iodo-1,3-thiazole-5-carbaldehyde
CID 137935417
4-Chloro-2-methylsulfanyl-1,3-thiazole-5-carbaldehyde
CID 15665808
4-Chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 149827702
Methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate
CID 60824649
4-Chloro-2-(2,2,3,3,3-pentafluoropropoxy)-1,3-thiazole-5-carbaldehyde
CID 80687180
4-Chloro-2-(2,2,3,3-tetrafluoropropoxy)-1,3-thiazole-5-carbaldehyde
CID 80687721
4-Chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carbaldehyde
CID 80688457
Methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate
CID 82005070

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde (CID 82788093) is 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(OCCCC(F)(F)F)nc1Cl.
What is the InChIKey of 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZDCMTOXHDXDFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO2S/c9-6-5(4-14)16-7(13-6)15-3-1-2-8(10,11)12/h4H,1-3H2.
What are the key properties of 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde has a molecular weight of 273.66 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 82788093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).