2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane

C8H13BrF2O — CID 82009086

IUPAC2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane
SMILESCC1(C)C(Br)CC1OCC(F)F
InChIInChI=1S/C8H13BrF2O/c1-8(2)5(9)3-6(8)12-4-7(10)11/h5-7H,3-4H2,1-2H3
InChIKeyKHKLJIASWPPANC-UHFFFAOYSA-N
MW243.09 g/mol
LogP2.83
Rot. Bonds3

About 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane

2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane (PubChem CID 82009086) has the molecular formula C8H13BrF2O and a molecular weight of 243.09 g/mol. Its IUPAC name is 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane.

Molecular Properties

Compound Name2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane
PubChem CID82009086
Molecular FormulaC8H13BrF2O
Molecular Weight243.09 g/mol
Exact Mass242.01
IUPAC Name2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane
SMILESCC1(C)C(Br)CC1OCC(F)F
InChIInChI=1S/C8H13BrF2O/c1-8(2)5(9)3-6(8)12-4-7(10)11/h5-7H,3-4H2,1-2H3
InChIKeyKHKLJIASWPPANC-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 52.83
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 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane?
The IUPAC name of 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane (CID 82009086) is 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane.
What is the SMILES notation for 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane?
The canonical SMILES for 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane is CC1(C)C(Br)CC1OCC(F)F.
What is the InChIKey of 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane?
The InChIKey is KHKLJIASWPPANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF2O/c1-8(2)5(9)3-6(8)12-4-7(10)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane?
2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane has a molecular weight of 243.09 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane is sourced from PubChem (CID 82009086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).