3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate

C11H14F3NO2S — CID 75417414

IUPAC3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCC(C)(C)c1ncc(C(=O)OCCC(F)(F)F)s1
InChIInChI=1S/C11H14F3NO2S/c1-10(2,3)9-15-6-7(18-9)8(16)17-5-4-11(12,13)14/h6H,4-5H2,1-3H3
InChIKeyKIECZZSJOPWOOV-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.55
Rot. Bonds3

About 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate

3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate (PubChem CID 75417414) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate
PubChem CID75417414
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCC(C)(C)c1ncc(C(=O)OCCC(F)(F)F)s1
InChIInChI=1S/C11H14F3NO2S/c1-10(2,3)9-15-6-7(18-9)8(16)17-5-4-11(12,13)14/h6H,4-5H2,1-3H3
InChIKeyKIECZZSJOPWOOV-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate (CID 75417414) is 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate is CC(C)(C)c1ncc(C(=O)OCCC(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate?
The InChIKey is KIECZZSJOPWOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-10(2,3)9-15-6-7(18-9)8(16)17-5-4-11(12,13)14/h6H,4-5H2,1-3H3.
What are the key properties of 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate?
3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate has a molecular weight of 281.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2-tert-butyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75417414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).