4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole

C6H5BrF3NOS — CID 79400351

IUPAC4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole
SMILESCC(Oc1nc(Br)cs1)C(F)(F)F
InChIInChI=1S/C6H5BrF3NOS/c1-3(6(8,9)10)12-5-11-4(7)2-13-5/h2-3H,1H3
InChIKeyWZTXJKMNLMNDGB-UHFFFAOYSA-N
MW276.08 g/mol
LogP3.24
Rot. Bonds2

About 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole

4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole (PubChem CID 79400351) has the molecular formula C6H5BrF3NOS and a molecular weight of 276.08 g/mol. Its IUPAC name is 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole
PubChem CID79400351
Molecular FormulaC6H5BrF3NOS
Molecular Weight276.08 g/mol
Exact Mass274.92
IUPAC Name4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole
SMILESCC(Oc1nc(Br)cs1)C(F)(F)F
InChIInChI=1S/C6H5BrF3NOS/c1-3(6(8,9)10)12-5-11-4(7)2-13-5/h2-3H,1H3
InChIKeyWZTXJKMNLMNDGB-UHFFFAOYSA-N
XLogP3.24
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole (CID 79400351) is 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole is CC(Oc1nc(Br)cs1)C(F)(F)F.
What is the InChIKey of 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole?
The InChIKey is WZTXJKMNLMNDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3NOS/c1-3(6(8,9)10)12-5-11-4(7)2-13-5/h2-3H,1H3.
What are the key properties of 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole?
4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole has a molecular weight of 276.08 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)-1,3-thiazole is sourced from PubChem (CID 79400351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).