(2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C12H15BrF2O4 — CID 66597076

IUPAC(2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)OCC(F)(F)Br)(OC1=O)C2(C)C
InChIInChI=1S/C12H15BrF2O4/c1-9(2)10(3)4-5-11(9,19-7(10)16)8(17)18-6-12(13,14)15/h4-6H2,1-3H3
InChIKeyYETIPHJOVLQUTC-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.64
Rot. Bonds3

About (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 66597076) has the molecular formula C12H15BrF2O4 and a molecular weight of 341.15 g/mol. Its IUPAC name is (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID66597076
Molecular FormulaC12H15BrF2O4
Molecular Weight341.15 g/mol
Exact Mass340.01
IUPAC Name(2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)OCC(F)(F)Br)(OC1=O)C2(C)C
InChIInChI=1S/C12H15BrF2O4/c1-9(2)10(3)4-5-11(9,19-7(10)16)8(17)18-6-12(13,14)15/h4-6H2,1-3H3
InChIKeyYETIPHJOVLQUTC-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 66597076) is (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)OCC(F)(F)Br)(OC1=O)C2(C)C.
What is the InChIKey of (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is YETIPHJOVLQUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O4/c1-9(2)10(3)4-5-11(9,19-7(10)16)8(17)18-6-12(13,14)15/h4-6H2,1-3H3.
What are the key properties of (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 341.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2,2-difluoroethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 66597076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).