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

C9H10ClF3N2OS — CID 80688267

IUPAC4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCN(CC(F)(F)F)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C9H10ClF3N2OS/c1-2-3-15(5-9(11,12)13)8-14-7(10)6(4-16)17-8/h4H,2-3,5H2,1H3
InChIKeyVXTQHPMMGWEQEY-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.39
Rot. Bonds5

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

4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 80688267) has the molecular formula C9H10ClF3N2OS and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID80688267
Molecular FormulaC9H10ClF3N2OS
Molecular Weight286.71 g/mol
Exact Mass286.02
IUPAC Name4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCN(CC(F)(F)F)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C9H10ClF3N2OS/c1-2-3-15(5-9(11,12)13)8-14-7(10)6(4-16)17-8/h4H,2-3,5H2,1H3
InChIKeyVXTQHPMMGWEQEY-UHFFFAOYSA-N
XLogP3.39
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 80688267) is 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is CCCN(CC(F)(F)F)c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is VXTQHPMMGWEQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2OS/c1-2-3-15(5-9(11,12)13)8-14-7(10)6(4-16)17-8/h4H,2-3,5H2,1H3.
What are the key properties of 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 286.71 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).