2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole

C8H9BrF3NOS — CID 106921037

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCC(Br)C(F)(F)F)oc1C
InChIInChI=1S/C8H9BrF3NOS/c1-4-5(2)14-7(13-4)15-3-6(9)8(10,11)12/h6H,3H2,1-2H3
InChIKeyHVZIXTYLRIRDEO-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.71
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole

2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole (PubChem CID 106921037) has the molecular formula C8H9BrF3NOS and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole
PubChem CID106921037
Molecular FormulaC8H9BrF3NOS
Molecular Weight304.13 g/mol
Exact Mass302.95
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCC(Br)C(F)(F)F)oc1C
InChIInChI=1S/C8H9BrF3NOS/c1-4-5(2)14-7(13-4)15-3-6(9)8(10,11)12/h6H,3H2,1-2H3
InChIKeyHVZIXTYLRIRDEO-UHFFFAOYSA-N
XLogP3.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole (CID 106921037) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole is Cc1nc(SCC(Br)C(F)(F)F)oc1C.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole?
The InChIKey is HVZIXTYLRIRDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3NOS/c1-4-5(2)14-7(13-4)15-3-6(9)8(10,11)12/h6H,3H2,1-2H3.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole?
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole has a molecular weight of 304.13 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 106921037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).