1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane

C3Br2ClF5O — CID 13058085

IUPAC1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane
SMILESFC(F)(F)OC(Br)(Br)C(F)(F)Cl
InChIInChI=1S/C3Br2ClF5O/c4-1(5,2(6,7)8)12-3(9,10)11
InChIKeyCSHCKKVHNCHWGC-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.80
Rot. Bonds2

About 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane

1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane (PubChem CID 13058085) has the molecular formula C3Br2ClF5O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane.

Molecular Properties

Compound Name1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane
PubChem CID13058085
Molecular FormulaC3Br2ClF5O
Molecular Weight342.28 g/mol
Exact Mass339.79
IUPAC Name1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane
SMILESFC(F)(F)OC(Br)(Br)C(F)(F)Cl
InChIInChI=1S/C3Br2ClF5O/c4-1(5,2(6,7)8)12-3(9,10)11
InChIKeyCSHCKKVHNCHWGC-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.80
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

1,1-Dibromo-1-chloro-2,2-difluoro-2-(trifluoromethoxy)ethane
CID 13058084
1aBromoa1achloroa2a(difluoromethoxy)a1,2,2atrifluoroethane
CID 154092852

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane?
The IUPAC name of 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane (CID 13058085) is 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane.
What is the SMILES notation for 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane?
The canonical SMILES for 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane is FC(F)(F)OC(Br)(Br)C(F)(F)Cl.
What is the InChIKey of 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane?
The InChIKey is CSHCKKVHNCHWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Br2ClF5O/c4-1(5,2(6,7)8)12-3(9,10)11.
What are the key properties of 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane?
1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane has a molecular weight of 342.28 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-2-chloro-2,2-difluoro-1-(trifluoromethoxy)ethane is sourced from PubChem (CID 13058085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).