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

C3H2BrF5O — CID 23160029

IUPAC1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane
SMILESFC(F)(Br)COC(F)(F)F
InChIInChI=1S/C3H2BrF5O/c4-2(5,6)1-10-3(7,8)9/h1H2
InChIKeySCCVYKASZSHWHV-UHFFFAOYSA-N
MW228.94 g/mol
LogP2.51
Rot. Bonds2

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

1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane (PubChem CID 23160029) has the molecular formula C3H2BrF5O and a molecular weight of 228.94 g/mol. Its IUPAC name is 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane.

Molecular Properties

Compound Name1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane
PubChem CID23160029
Molecular FormulaC3H2BrF5O
Molecular Weight228.94 g/mol
Exact Mass227.92
IUPAC Name1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane
SMILESFC(F)(Br)COC(F)(F)F
InChIInChI=1S/C3H2BrF5O/c4-2(5,6)1-10-3(7,8)9/h1H2
InChIKeySCCVYKASZSHWHV-UHFFFAOYSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.94
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-2-(trifluoromethoxy)ethane
CID 12846025
1-Bromo-2-(difluoromethoxy)ethane
CID 84717573
2-Bromo-2-(difluoromethoxy)-1,1,1-trifluoroethane
CID 3082360
1-bromo-1,1,2,2-tetrafluoro-2-[(1R)-1,2,2,2-tetrafluoroethoxy]ethane
CID 98048192
1-Bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
CID 2783379
1-Bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane
CID 2783380
2-(2-Bromo-2,2-difluoroethoxy)-1,1,1-trifluoroethane
CID 18368470
2-Bromo-1-(difluoromethoxy)-1,1,2-trifluoroethane
CID 20374991
1-Bromo-2-(difluoromethoxy)-1,1,2-trifluoroethane
CID 21325444
1-Bromo-1-(difluoromethoxy)-1,2,2-trifluoroethane
CID 21325450
1-Bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane
CID 22808023
1-(1-Bromo-2,2,2-trifluoroethoxy)-1,1,2,2-tetrafluoroethane
CID 71366137

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane?
The IUPAC name of 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane (CID 23160029) is 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane.
What is the SMILES notation for 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane?
The canonical SMILES for 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane is FC(F)(Br)COC(F)(F)F.
What is the InChIKey of 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane?
The InChIKey is SCCVYKASZSHWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrF5O/c4-2(5,6)1-10-3(7,8)9/h1H2.
What are the key properties of 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane?
1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane has a molecular weight of 228.94 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-difluoro-2-(trifluoromethoxy)ethane is sourced from PubChem (CID 23160029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).