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

C3HBrF6O — CID 2783380

IUPAC1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane
SMILESFC(OC(F)(F)F)C(F)(F)Br
InChIInChI=1S/C3HBrF6O/c4-2(6,7)1(5)11-3(8,9)10/h1H
InChIKeyPJLXAVKTUMSCKH-UHFFFAOYSA-N
MW246.93 g/mol
LogP2.81
Rot. Bonds2

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

1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane (PubChem CID 2783380) has the molecular formula C3HBrF6O and a molecular weight of 246.93 g/mol. Its IUPAC name is 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane.

Molecular Properties

Compound Name1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane
PubChem CID2783380
Molecular FormulaC3HBrF6O
Molecular Weight246.93 g/mol
Exact Mass245.91
IUPAC Name1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane
SMILESFC(OC(F)(F)F)C(F)(F)Br
InChIInChI=1S/C3HBrF6O/c4-2(6,7)1(5)11-3(8,9)10/h1H
InChIKeyPJLXAVKTUMSCKH-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'}

Analyze 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane?
The IUPAC name of 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane (CID 2783380) is 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane.
What is the SMILES notation for 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane?
The canonical SMILES for 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane is FC(OC(F)(F)F)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane?
The InChIKey is PJLXAVKTUMSCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrF6O/c4-2(6,7)1(5)11-3(8,9)10/h1H.
What are the key properties of 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane?
1-bromo-1,1,2-trifluoro-2-(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 1-bromo-1,1,2-trifluoro-2-(trifluoromethoxy)ethane is sourced from PubChem (CID 2783380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).