4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde

C12H17F3N2OS — CID 62764916

IUPAC4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCN(CC(F)(F)F)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C12H17F3N2OS/c1-5-17(7-12(13,14)15)10-16-9(11(2,3)4)8(6-18)19-10/h6H,5,7H2,1-4H3
InChIKeyNGIJUZYBBHSLLH-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.64
Rot. Bonds4

About 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde

4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 62764916) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID62764916
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCN(CC(F)(F)F)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C12H17F3N2OS/c1-5-17(7-12(13,14)15)10-16-9(11(2,3)4)8(6-18)19-10/h6H,5,7H2,1-4H3
InChIKeyNGIJUZYBBHSLLH-UHFFFAOYSA-N
XLogP3.64
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.64
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-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 62764916) is 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is CCN(CC(F)(F)F)c1nc(C(C)(C)C)c(C=O)s1.
What is the InChIKey of 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is NGIJUZYBBHSLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-5-17(7-12(13,14)15)10-16-9(11(2,3)4)8(6-18)19-10/h6H,5,7H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 294.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62764916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).