2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane

C3HBrF6O — CID 13058062

IUPAC2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane
SMILESFC(Br)C(F)(F)OC(F)(F)F
InChIInChI=1S/C3HBrF6O/c4-1(5)2(6,7)11-3(8,9)10/h1H
InChIKeyBIAZUROWJGLBEP-UHFFFAOYSA-N
MW246.93 g/mol
LogP2.81
Rot. Bonds2

About 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane

2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane (PubChem CID 13058062) has the molecular formula C3HBrF6O and a molecular weight of 246.93 g/mol. Its IUPAC name is 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane.

Molecular Properties

Compound Name2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane
PubChem CID13058062
Molecular FormulaC3HBrF6O
Molecular Weight246.93 g/mol
Exact Mass245.91
IUPAC Name2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane
SMILESFC(Br)C(F)(F)OC(F)(F)F
InChIInChI=1S/C3HBrF6O/c4-1(5)2(6,7)11-3(8,9)10/h1H
InChIKeyBIAZUROWJGLBEP-UHFFFAOYSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.93
LogP ≤ 52.81
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-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane?
The IUPAC name of 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane (CID 13058062) is 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane.
What is the SMILES notation for 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane?
The canonical SMILES for 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane is FC(Br)C(F)(F)OC(F)(F)F.
What is the InChIKey of 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane?
The InChIKey is BIAZUROWJGLBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrF6O/c4-1(5)2(6,7)11-3(8,9)10/h1H.
What are the key properties of 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane?
2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane has a molecular weight of 246.93 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,2-trifluoro-1-(trifluoromethoxy)ethane is sourced from PubChem (CID 13058062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).