5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole

C8H9BrF3NS — CID 106784067

IUPAC5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
SMILESCC(Br)C(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H9BrF3NS/c1-4(5(2)9)6-3-13-7(14-6)8(10,11)12/h3-5H,1-2H3
InChIKeyUJROCTHMDGNZOS-UHFFFAOYSA-N
MW288.13 g/mol
LogP4.05
Rot. Bonds2

About 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole

5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 106784067) has the molecular formula C8H9BrF3NS and a molecular weight of 288.13 g/mol. Its IUPAC name is 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
PubChem CID106784067
Molecular FormulaC8H9BrF3NS
Molecular Weight288.13 g/mol
Exact Mass286.96
IUPAC Name5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
SMILESCC(Br)C(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H9BrF3NS/c1-4(5(2)9)6-3-13-7(14-6)8(10,11)12/h3-5H,1-2H3
InChIKeyUJROCTHMDGNZOS-UHFFFAOYSA-N
XLogP4.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole (CID 106784067) is 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole is CC(Br)C(C)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is UJROCTHMDGNZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3NS/c1-4(5(2)9)6-3-13-7(14-6)8(10,11)12/h3-5H,1-2H3.
What are the key properties of 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole?
5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 288.13 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 106784067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).