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

C13H19F3N2OS — CID 62764744

IUPAC4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)N(CC(F)(F)F)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C13H19F3N2OS/c1-8(2)18(7-13(14,15)16)11-17-10(12(3,4)5)9(6-19)20-11/h6,8H,7H2,1-5H3
InChIKeyZJDFAYWIALIZEK-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.03
Rot. Bonds4

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

4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 62764744) has the molecular formula C13H19F3N2OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID62764744
Molecular FormulaC13H19F3N2OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC Name4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)N(CC(F)(F)F)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C13H19F3N2OS/c1-8(2)18(7-13(14,15)16)11-17-10(12(3,4)5)9(6-19)20-11/h6,8H,7H2,1-5H3
InChIKeyZJDFAYWIALIZEK-UHFFFAOYSA-N
XLogP4.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.03
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-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 62764744) is 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is CC(C)N(CC(F)(F)F)c1nc(C(C)(C)C)c(C=O)s1.
What is the InChIKey of 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZJDFAYWIALIZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS/c1-8(2)18(7-13(14,15)16)11-17-10(12(3,4)5)9(6-19)20-11/h6,8H,7H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 308.37 g/mol, XLogP of 4.03, 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-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62764744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).