4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid

C12H15F4NO3S — CID 103473430

IUPAC4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)sc1C(=O)O
InChIInChI=1S/C12H15F4NO3S/c1-11(2,3)8-7(9(18)19)21-6(17-8)4-20-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H,18,19)
InChIKeyFAIPGCOQTIUHNG-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.56
Rot. Bonds6

About 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103473430) has the molecular formula C12H15F4NO3S and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103473430
Molecular FormulaC12H15F4NO3S
Molecular Weight329.32 g/mol
Exact Mass329.07
IUPAC Name4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)sc1C(=O)O
InChIInChI=1S/C12H15F4NO3S/c1-11(2,3)8-7(9(18)19)21-6(17-8)4-20-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H,18,19)
InChIKeyFAIPGCOQTIUHNG-UHFFFAOYSA-N
XLogP3.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 103473430) is 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(COCC(F)(F)C(F)F)sc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FAIPGCOQTIUHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO3S/c1-11(2,3)8-7(9(18)19)21-6(17-8)4-20-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103473430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).