3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane

C7H11BrF2O — CID 10014028

IUPAC3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane
SMILESCC1COCC1CC(F)(F)Br
InChIInChI=1S/C7H11BrF2O/c1-5-3-11-4-6(5)2-7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyWXTVCOIAFMIOHF-UHFFFAOYSA-N
MW229.06 g/mol
LogP2.65
Rot. Bonds2

About 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane

3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane (PubChem CID 10014028) has the molecular formula C7H11BrF2O and a molecular weight of 229.06 g/mol. Its IUPAC name is 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane.

Molecular Properties

Compound Name3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane
PubChem CID10014028
Molecular FormulaC7H11BrF2O
Molecular Weight229.06 g/mol
Exact Mass228.00
IUPAC Name3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane
SMILESCC1COCC1CC(F)(F)Br
InChIInChI=1S/C7H11BrF2O/c1-5-3-11-4-6(5)2-7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyWXTVCOIAFMIOHF-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane 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 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane?
The IUPAC name of 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane (CID 10014028) is 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane.
What is the SMILES notation for 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane?
The canonical SMILES for 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane is CC1COCC1CC(F)(F)Br.
What is the InChIKey of 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane?
The InChIKey is WXTVCOIAFMIOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF2O/c1-5-3-11-4-6(5)2-7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane?
3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane has a molecular weight of 229.06 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-2,2-difluoroethyl)-4-methyloxolane is sourced from PubChem (CID 10014028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).