(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C11H7Br2F3O — CID 67482914

IUPAC(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc2c(c1)[C@@H]1O[C@H]2[C@@H](Br)[C@H]1Br
InChIInChI=1S/C11H7Br2F3O/c12-7-8(13)10-6-3-4(11(14,15)16)1-2-5(6)9(7)17-10/h1-3,7-10H/t7-,8+,9+,10-/m0/s1
InChIKeyUSULQEPPCHUSBL-JLIMGVALSA-N
MW371.98 g/mol
LogP4.36
Rot. Bonds

About (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 67482914) has the molecular formula C11H7Br2F3O and a molecular weight of 371.98 g/mol. Its IUPAC name is (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID67482914
Molecular FormulaC11H7Br2F3O
Molecular Weight371.98 g/mol
Exact Mass369.88
IUPAC Name(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc2c(c1)[C@@H]1O[C@H]2[C@@H](Br)[C@H]1Br
InChIInChI=1S/C11H7Br2F3O/c12-7-8(13)10-6-3-4(11(14,15)16)1-2-5(6)9(7)17-10/h1-3,7-10H/t7-,8+,9+,10-/m0/s1
InChIKeyUSULQEPPCHUSBL-JLIMGVALSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene with MolForge

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Related Compounds

2-Bromo-7-(trifluoromethyl)-1,4-dihydro-1,4-epoxynaphthalene
CID 59030767
2-Bromo-6-(trifluoromethyl)-1,4-dihydro-1,4-epoxynaphthalene
CID 59030836
2,3-Dibromo-6-(trifluoromethyl)-1,4-epoxy-1,2,3,4-tetrahydronaphthalene
CID 67486499
9-Bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 84820381
9,10-Dibromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 84820384
10-Bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 86052437
5-Bromomethyl-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran
CID 18761815
4-(Trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 70309621
(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
5-(2-Bromoethyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 174548491

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 67482914) is (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is FC(F)(F)c1ccc2c(c1)[C@@H]1O[C@H]2[C@@H](Br)[C@H]1Br.
What is the InChIKey of (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is USULQEPPCHUSBL-JLIMGVALSA-N. The full InChI is InChI=1S/C11H7Br2F3O/c12-7-8(13)10-6-3-4(11(14,15)16)1-2-5(6)9(7)17-10/h1-3,7-10H/t7-,8+,9+,10-/m0/s1.
What are the key properties of (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 371.98 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 67482914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).