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

C13H17F3N2OS — CID 62765085

IUPAC4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)(C)c1nc(N(CC(F)(F)F)C2CC2)sc1C=O
InChIInChI=1S/C13H17F3N2OS/c1-12(2,3)10-9(6-19)20-11(17-10)18(8-4-5-8)7-13(14,15)16/h6,8H,4-5,7H2,1-3H3
InChIKeyYOHKOOBJSOXNQJ-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.78
Rot. Bonds4

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

4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 62765085) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID62765085
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)(C)c1nc(N(CC(F)(F)F)C2CC2)sc1C=O
InChIInChI=1S/C13H17F3N2OS/c1-12(2,3)10-9(6-19)20-11(17-10)18(8-4-5-8)7-13(14,15)16/h6,8H,4-5,7H2,1-3H3
InChIKeyYOHKOOBJSOXNQJ-UHFFFAOYSA-N
XLogP3.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.78
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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 62765085) is 4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is CC(C)(C)c1nc(N(CC(F)(F)F)C2CC2)sc1C=O.
What is the InChIKey of 4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is YOHKOOBJSOXNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-12(2,3)10-9(6-19)20-11(17-10)18(8-4-5-8)7-13(14,15)16/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 306.35 g/mol, XLogP of 3.78, 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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62765085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).