1-bromo-2-(trifluoromethoxy)ethane

C3H4BrF3O — CID 12846025

IUPAC1-bromo-2-(trifluoromethoxy)ethane
SMILESFC(F)(F)OCCBr
InChIInChI=1S/C3H4BrF3O/c4-1-2-8-3(5,6)7/h1-2H2
InChIKeyYLLDCQMJIXHFQZ-UHFFFAOYSA-N
MW192.96 g/mol
LogP1.92
Rot. Bonds2

About 1-bromo-2-(trifluoromethoxy)ethane

1-bromo-2-(trifluoromethoxy)ethane (PubChem CID 12846025) has the molecular formula C3H4BrF3O and a molecular weight of 192.96 g/mol. Its IUPAC name is 1-bromo-2-(trifluoromethoxy)ethane.

Molecular Properties

Compound Name1-bromo-2-(trifluoromethoxy)ethane
PubChem CID12846025
Molecular FormulaC3H4BrF3O
Molecular Weight192.96 g/mol
Exact Mass191.94
IUPAC Name1-bromo-2-(trifluoromethoxy)ethane
SMILESFC(F)(F)OCCBr
InChIInChI=1S/C3H4BrF3O/c4-1-2-8-3(5,6)7/h1-2H2
InChIKeyYLLDCQMJIXHFQZ-UHFFFAOYSA-N
XLogP1.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.96
LogP ≤ 51.92
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 1-bromo-2-(trifluoromethoxy)ethane?
The IUPAC name of 1-bromo-2-(trifluoromethoxy)ethane (CID 12846025) is 1-bromo-2-(trifluoromethoxy)ethane.
What is the SMILES notation for 1-bromo-2-(trifluoromethoxy)ethane?
The canonical SMILES for 1-bromo-2-(trifluoromethoxy)ethane is FC(F)(F)OCCBr.
What is the InChIKey of 1-bromo-2-(trifluoromethoxy)ethane?
The InChIKey is YLLDCQMJIXHFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrF3O/c4-1-2-8-3(5,6)7/h1-2H2.
What are the key properties of 1-bromo-2-(trifluoromethoxy)ethane?
1-bromo-2-(trifluoromethoxy)ethane has a molecular weight of 192.96 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(trifluoromethoxy)ethane is sourced from PubChem (CID 12846025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).