(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate

C12H13BrF2O4 — CID 70331700

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate
SMILESO=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)Br
InChIInChI=1S/C12H13BrF2O4/c13-12(14,15)11(17)19-9-6-1-5-2-7(4-6)10(16)18-8(9)3-5/h5-9H,1-4H2
InChIKeyYVPMCDVKHFFENI-UHFFFAOYSA-N
MW339.13 g/mol
LogP2.25
Rot. Bonds2

About (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate (PubChem CID 70331700) has the molecular formula C12H13BrF2O4 and a molecular weight of 339.13 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate
PubChem CID70331700
Molecular FormulaC12H13BrF2O4
Molecular Weight339.13 g/mol
Exact Mass338.00
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate
SMILESO=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)Br
InChIInChI=1S/C12H13BrF2O4/c13-12(14,15)11(17)19-9-6-1-5-2-7(4-6)10(16)18-8(9)3-5/h5-9H,1-4H2
InChIKeyYVPMCDVKHFFENI-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 52.25
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 (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate (CID 70331700) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate is O=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)Br.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate?
The InChIKey is YVPMCDVKHFFENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O4/c13-12(14,15)11(17)19-9-6-1-5-2-7(4-6)10(16)18-8(9)3-5/h5-9H,1-4H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate has a molecular weight of 339.13 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate is sourced from PubChem (CID 70331700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).