2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane

C4H4BrF5O — CID 18368470

IUPAC2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane
SMILESFC(F)(F)COCC(F)(F)Br
InChIInChI=1S/C4H4BrF5O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
InChIKeyFNPKZMFBDHVJEE-UHFFFAOYSA-N
MW242.97 g/mol
LogP2.55
Rot. Bonds3

About 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane

2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane (PubChem CID 18368470) has the molecular formula C4H4BrF5O and a molecular weight of 242.97 g/mol. Its IUPAC name is 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane
PubChem CID18368470
Molecular FormulaC4H4BrF5O
Molecular Weight242.97 g/mol
Exact Mass241.94
IUPAC Name2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane
SMILESFC(F)(F)COCC(F)(F)Br
InChIInChI=1S/C4H4BrF5O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
InChIKeyFNPKZMFBDHVJEE-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.97
LogP ≤ 52.55
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-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane?
The IUPAC name of 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane (CID 18368470) is 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane.
What is the SMILES notation for 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane?
The canonical SMILES for 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane is FC(F)(F)COCC(F)(F)Br.
What is the InChIKey of 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane?
The InChIKey is FNPKZMFBDHVJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrF5O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2.
What are the key properties of 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane?
2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane has a molecular weight of 242.97 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane is sourced from PubChem (CID 18368470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).