2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane

C10H14BrF3O2 — CID 171836002

IUPAC2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane
SMILESFC(F)(F)C(=CCBr)COC1CCCCO1
InChIInChI=1S/C10H14BrF3O2/c11-5-4-8(10(12,13)14)7-16-9-3-1-2-6-15-9/h4,9H,1-3,5-7H2
InChIKeyLPQXZZHGIVAWDC-UHFFFAOYSA-N
MW303.12 g/mol
LogP3.41
Rot. Bonds4

About 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane

2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane (PubChem CID 171836002) has the molecular formula C10H14BrF3O2 and a molecular weight of 303.12 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane
PubChem CID171836002
Molecular FormulaC10H14BrF3O2
Molecular Weight303.12 g/mol
Exact Mass302.01
IUPAC Name2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane
SMILESFC(F)(F)C(=CCBr)COC1CCCCO1
InChIInChI=1S/C10H14BrF3O2/c11-5-4-8(10(12,13)14)7-16-9-3-1-2-6-15-9/h4,9H,1-3,5-7H2
InChIKeyLPQXZZHGIVAWDC-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane (CID 171836002) is 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane is FC(F)(F)C(=CCBr)COC1CCCCO1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane?
The InChIKey is LPQXZZHGIVAWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3O2/c11-5-4-8(10(12,13)14)7-16-9-3-1-2-6-15-9/h4,9H,1-3,5-7H2.
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane?
2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane has a molecular weight of 303.12 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)but-2-enoxy]oxane is sourced from PubChem (CID 171836002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).