14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione

C14H14BrFO3 — CID 102125710

IUPAC14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
SMILESO=C1OC(=O)C23C4CCC(C4F)C12C1CCC3C1Br
InChIInChI=1S/C14H14BrFO3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2
InChIKeyIMEDZFCVTPHSJB-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.22
Rot. Bonds

About 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione

14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione (PubChem CID 102125710) has the molecular formula C14H14BrFO3 and a molecular weight of 329.17 g/mol. Its IUPAC name is 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione.

Molecular Properties

Compound Name14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
PubChem CID102125710
Molecular FormulaC14H14BrFO3
Molecular Weight329.17 g/mol
Exact Mass328.01
IUPAC Name14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
SMILESO=C1OC(=O)C23C4CCC(C4F)C12C1CCC3C1Br
InChIInChI=1S/C14H14BrFO3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2
InChIKeyIMEDZFCVTPHSJB-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The IUPAC name of 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione (CID 102125710) is 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione.
What is the SMILES notation for 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The canonical SMILES for 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione is O=C1OC(=O)C23C4CCC(C4F)C12C1CCC3C1Br.
What is the InChIKey of 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The InChIKey is IMEDZFCVTPHSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO3/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10H,1-4H2.
What are the key properties of 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione has a molecular weight of 329.17 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-15-fluoro-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione is sourced from PubChem (CID 102125710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).