4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid

C11H13F4NO3S — CID 103473433

IUPAC4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(COCC(F)(F)C(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F4NO3S/c1-5(2)7-8(9(17)18)20-6(16-7)3-19-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H,17,18)
InChIKeyMQMVGJGNDNQCLN-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.38
Rot. Bonds7

About 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid

4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103473433) has the molecular formula C11H13F4NO3S and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103473433
Molecular FormulaC11H13F4NO3S
Molecular Weight315.29 g/mol
Exact Mass315.06
IUPAC Name4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(COCC(F)(F)C(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F4NO3S/c1-5(2)7-8(9(17)18)20-6(16-7)3-19-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H,17,18)
InChIKeyMQMVGJGNDNQCLN-UHFFFAOYSA-N
XLogP3.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylate
CID 103473424
2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359771
[4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 103476449
2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 103473361
1-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
CID 82435157
N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 103476490
ethyl 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
CID 103473342
1-[4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]ethanone
CID 103476002
5-bromo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476292
4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 890262
[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 103476022
N-[[4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 103476438

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 103473433) is 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(COCC(F)(F)C(F)F)sc1C(=O)O.
What is the InChIKey of 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is MQMVGJGNDNQCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO3S/c1-5(2)7-8(9(17)18)20-6(16-7)3-19-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103473433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).