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

C8H8ClF3N2OS — CID 80688180

IUPAC4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(CCC(F)(F)F)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H8ClF3N2OS/c1-14(3-2-8(10,11)12)7-13-6(9)5(4-15)16-7/h4H,2-3H2,1H3
InChIKeyVLAYCCRWKKDLII-UHFFFAOYSA-N
MW272.68 g/mol
LogP3.00
Rot. Bonds4

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

4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 80688180) has the molecular formula C8H8ClF3N2OS and a molecular weight of 272.68 g/mol. Its IUPAC name is 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID80688180
Molecular FormulaC8H8ClF3N2OS
Molecular Weight272.68 g/mol
Exact Mass272.00
IUPAC Name4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(CCC(F)(F)F)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H8ClF3N2OS/c1-14(3-2-8(10,11)12)7-13-6(9)5(4-15)16-7/h4H,2-3H2,1H3
InChIKeyVLAYCCRWKKDLII-UHFFFAOYSA-N
XLogP3.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 53.00
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-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde (CID 80688180) is 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde is CN(CCC(F)(F)F)c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is VLAYCCRWKKDLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2OS/c1-14(3-2-8(10,11)12)7-13-6(9)5(4-15)16-7/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 272.68 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).