4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C11H7Br2F3O — CID 150738398

IUPAC4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESFC(F)(F)c1cc2c(cc1Br)C1CC(Br)C2O1
InChIInChI=1S/C11H7Br2F3O/c12-7-2-4-5(1-6(7)11(14,15)16)10-8(13)3-9(4)17-10/h1-2,8-10H,3H2
InChIKeyJTHXXGDUKYOYFR-UHFFFAOYSA-N
MW371.98 g/mol
LogP4.75
Rot. Bonds

About 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 150738398) has the molecular formula C11H7Br2F3O and a molecular weight of 371.98 g/mol. Its IUPAC name is 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID150738398
Molecular FormulaC11H7Br2F3O
Molecular Weight371.98 g/mol
Exact Mass369.88
IUPAC Name4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESFC(F)(F)c1cc2c(cc1Br)C1CC(Br)C2O1
InChIInChI=1S/C11H7Br2F3O/c12-7-2-4-5(1-6(7)11(14,15)16)10-8(13)3-9(4)17-10/h1-2,8-10H,3H2
InChIKeyJTHXXGDUKYOYFR-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.98
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Related Compounds

4-Bromo-11-oxatricyclo[6.2.1.0,2,7]undeca-2,4,6-triene
CID 90076640
2,3-Dibromo-6-(trifluoromethyl)-1,4-epoxy-1,2,3,4-tetrahydronaphthalene
CID 67486499
9,10-Dibromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 84820384
(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 67482914
5-Bromo-6-(trifluoromethyl)-1,3-dihydro-2-benzofuran
CID 123362217
5-Bromo-4-(trifluoromethyl)-1,3-dihydro-2-benzofuran
CID 123480646
(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
CID 140757422
(1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
CID 140757448
1-Bromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 141127445
1-Bromo-4-(trifluoromethyl)benzene;4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 159571353
6-Bromo-1-(trifluoromethyl)-1,3-dihydroisobenzofuran-5-carbonitrile
CID 163394103
6-Bromo-3-(trifluoromethyl)-1,3-dihydroisobenzofuran-5-carbonitrile
CID 163394108

Frequently Asked Questions

What is the IUPAC name of 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 150738398) is 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is FC(F)(F)c1cc2c(cc1Br)C1CC(Br)C2O1.
What is the InChIKey of 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is JTHXXGDUKYOYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2F3O/c12-7-2-4-5(1-6(7)11(14,15)16)10-8(13)3-9(4)17-10/h1-2,8-10H,3H2.
What are the key properties of 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 371.98 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 150738398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).