1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane

C3H2BrF5O — CID 22808023

IUPAC1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane
SMILES[2H]C(F)(Br)C(F)(F)OC(F)F
InChIInChI=1S/C3H2BrF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D
InChIKeyKLLLAOBIKDBRPH-MICDWDOJSA-N
MW229.95 g/mol
LogP2.51
Rot. Bonds3

About 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane

1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane (PubChem CID 22808023) has the molecular formula C3H2BrF5O and a molecular weight of 229.95 g/mol. Its IUPAC name is 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane.

Molecular Properties

Compound Name1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane
PubChem CID22808023
Molecular FormulaC3H2BrF5O
Molecular Weight229.95 g/mol
Exact Mass228.93
IUPAC Name1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane
SMILES[2H]C(F)(Br)C(F)(F)OC(F)F
InChIInChI=1S/C3H2BrF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D
InChIKeyKLLLAOBIKDBRPH-MICDWDOJSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.95
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane?
The IUPAC name of 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane (CID 22808023) is 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane.
What is the SMILES notation for 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane?
The canonical SMILES for 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane is [2H]C(F)(Br)C(F)(F)OC(F)F.
What is the InChIKey of 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane?
The InChIKey is KLLLAOBIKDBRPH-MICDWDOJSA-N. The full InChI is InChI=1S/C3H2BrF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/i1D.
What are the key properties of 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane?
1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane has a molecular weight of 229.95 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-deuterio-2-(difluoromethoxy)-1,2,2-trifluoroethane is sourced from PubChem (CID 22808023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).