2,4-dibromo-1,1,2-trifluoro-1-methoxybutane

C5H7Br2F3O — CID 11109358

IUPAC2,4-dibromo-1,1,2-trifluoro-1-methoxybutane
SMILESCOC(F)(F)C(F)(Br)CCBr
InChIInChI=1S/C5H7Br2F3O/c1-11-5(9,10)4(7,8)2-3-6/h2-3H2,1H3
InChIKeyAIWQZPASHUUTQD-UHFFFAOYSA-N
MW299.91 g/mol
LogP3.07
Rot. Bonds4

About 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane

2,4-dibromo-1,1,2-trifluoro-1-methoxybutane (PubChem CID 11109358) has the molecular formula C5H7Br2F3O and a molecular weight of 299.91 g/mol. Its IUPAC name is 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane.

Molecular Properties

Compound Name2,4-dibromo-1,1,2-trifluoro-1-methoxybutane
PubChem CID11109358
Molecular FormulaC5H7Br2F3O
Molecular Weight299.91 g/mol
Exact Mass297.88
IUPAC Name2,4-dibromo-1,1,2-trifluoro-1-methoxybutane
SMILESCOC(F)(F)C(F)(Br)CCBr
InChIInChI=1S/C5H7Br2F3O/c1-11-5(9,10)4(7,8)2-3-6/h2-3H2,1H3
InChIKeyAIWQZPASHUUTQD-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.91
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane?
The IUPAC name of 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane (CID 11109358) is 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane.
What is the SMILES notation for 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane?
The canonical SMILES for 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane is COC(F)(F)C(F)(Br)CCBr.
What is the InChIKey of 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane?
The InChIKey is AIWQZPASHUUTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Br2F3O/c1-11-5(9,10)4(7,8)2-3-6/h2-3H2,1H3.
What are the key properties of 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane?
2,4-dibromo-1,1,2-trifluoro-1-methoxybutane has a molecular weight of 299.91 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1,1,2-trifluoro-1-methoxybutane is sourced from PubChem (CID 11109358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).