4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole

C7H7BrF3NOS — CID 82789090

IUPAC4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole
SMILESFC(F)(F)CCCOc1nc(Br)cs1
InChIInChI=1S/C7H7BrF3NOS/c8-5-4-14-6(12-5)13-3-1-2-7(9,10)11/h4H,1-3H2
InChIKeyLACMSNOIZOHWKG-UHFFFAOYSA-N
MW290.10 g/mol
LogP3.63
Rot. Bonds4

About 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole

4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole (PubChem CID 82789090) has the molecular formula C7H7BrF3NOS and a molecular weight of 290.10 g/mol. Its IUPAC name is 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole
PubChem CID82789090
Molecular FormulaC7H7BrF3NOS
Molecular Weight290.10 g/mol
Exact Mass288.94
IUPAC Name4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole
SMILESFC(F)(F)CCCOc1nc(Br)cs1
InChIInChI=1S/C7H7BrF3NOS/c8-5-4-14-6(12-5)13-3-1-2-7(9,10)11/h4H,1-3H2
InChIKeyLACMSNOIZOHWKG-UHFFFAOYSA-N
XLogP3.63
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole (CID 82789090) is 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole is FC(F)(F)CCCOc1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole?
The InChIKey is LACMSNOIZOHWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3NOS/c8-5-4-14-6(12-5)13-3-1-2-7(9,10)11/h4H,1-3H2.
What are the key properties of 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole?
4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole has a molecular weight of 290.10 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4,4,4-trifluorobutoxy)-1,3-thiazole is sourced from PubChem (CID 82789090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).