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

C7H7BrF3NOS — CID 106921003

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole
SMILESCc1coc(SCC(Br)C(F)(F)F)n1
InChIInChI=1S/C7H7BrF3NOS/c1-4-2-13-6(12-4)14-3-5(8)7(9,10)11/h2,5H,3H2,1H3
InChIKeyOIWCDNNXPFWFHE-UHFFFAOYSA-N
MW290.10 g/mol
LogP3.40
Rot. Bonds3

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

2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole (PubChem CID 106921003) has the molecular formula C7H7BrF3NOS and a molecular weight of 290.10 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole
PubChem CID106921003
Molecular FormulaC7H7BrF3NOS
Molecular Weight290.10 g/mol
Exact Mass288.94
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole
SMILESCc1coc(SCC(Br)C(F)(F)F)n1
InChIInChI=1S/C7H7BrF3NOS/c1-4-2-13-6(12-4)14-3-5(8)7(9,10)11/h2,5H,3H2,1H3
InChIKeyOIWCDNNXPFWFHE-UHFFFAOYSA-N
XLogP3.40
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 53.40
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-methyl-1,3-oxazole?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole (CID 106921003) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole is Cc1coc(SCC(Br)C(F)(F)F)n1.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole?
The InChIKey is OIWCDNNXPFWFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3NOS/c1-4-2-13-6(12-4)14-3-5(8)7(9,10)11/h2,5H,3H2,1H3.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole?
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methyl-1,3-oxazole has a molecular weight of 290.10 g/mol, XLogP of 3.40, 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-methyl-1,3-oxazole is sourced from PubChem (CID 106921003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).