4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde

C7H6ClF3N2OS — CID 80687152

IUPAC4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(CC(F)(F)F)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C7H6ClF3N2OS/c1-13(3-7(9,10)11)6-12-5(8)4(2-14)15-6/h2H,3H2,1H3
InChIKeySVPWIZNMZBLJGB-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.61
Rot. Bonds3

About 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde

4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 80687152) has the molecular formula C7H6ClF3N2OS and a molecular weight of 258.65 g/mol. Its IUPAC name is 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID80687152
Molecular FormulaC7H6ClF3N2OS
Molecular Weight258.65 g/mol
Exact Mass257.98
IUPAC Name4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(CC(F)(F)F)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C7H6ClF3N2OS/c1-13(3-7(9,10)11)6-12-5(8)4(2-14)15-6/h2H,3H2,1H3
InChIKeySVPWIZNMZBLJGB-UHFFFAOYSA-N
XLogP2.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-(dimethylamino)-1,3-thiazole-5-carbaldehyde
CID 9118376
4-Chloro-2-(pyrrolidin-1-yl)thiazole-5-carbaldehyde
CID 2763066
4-Chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 2763067
4-Chloro-2-diethylamino-1,3-thiazole-5-carbaldehyde
CID 33777877
2-[Bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
CID 155815840
4-Chloro-2-(1-piperidino)-5-thiazolecarboxaldehyde
CID 3833873
Methyl 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 60890468
Methyl 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carboxylate
CID 65532172
4-Chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80687910
4-Chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80688075
4-Chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80688180
4-Chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80688266

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 80687152) is 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is CN(CC(F)(F)F)c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is SVPWIZNMZBLJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2OS/c1-13(3-7(9,10)11)6-12-5(8)4(2-14)15-6/h2H,3H2,1H3.
What are the key properties of 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 258.65 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).