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

C11H7Br2F3O2 — CID 11047353

IUPAC(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESFC(F)(F)Oc1ccc2c(c1)[C@@H]1O[C@H]2[C@@H](Br)[C@H]1Br
InChIInChI=1S/C11H7Br2F3O2/c12-7-8(13)10-6-3-4(18-11(14,15)16)1-2-5(6)9(7)17-10/h1-3,7-10H/t7-,8+,9+,10-/m0/s1
InChIKeyYQZTXJVRMTZYRA-JLIMGVALSA-N
MW387.98 g/mol
LogP4.24
Rot. Bonds1

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

(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 11047353) has the molecular formula C11H7Br2F3O2 and a molecular weight of 387.98 g/mol. Its IUPAC name is (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-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-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID11047353
Molecular FormulaC11H7Br2F3O2
Molecular Weight387.98 g/mol
Exact Mass385.88
IUPAC Name(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESFC(F)(F)Oc1ccc2c(c1)[C@@H]1O[C@H]2[C@@H](Br)[C@H]1Br
InChIInChI=1S/C11H7Br2F3O2/c12-7-8(13)10-6-3-4(18-11(14,15)16)1-2-5(6)9(7)17-10/h1-3,7-10H/t7-,8+,9+,10-/m0/s1
InChIKeyYQZTXJVRMTZYRA-JLIMGVALSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,8S)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 11075153
4-(trifluoromethoxy)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 142618085
2,2-dimethyl-6-(trifluoromethoxy)-1a,7b-dihydrooxireno[2,3-c]chromene
CID 14857401
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
bis[3-(trifluoromethoxy)phenyl]iodanium
CID 175669102
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
5-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
CID 15533620
(1R,8R)-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylic acid
CID 10923663
5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 78144869
2-(trifluoromethoxy)triphenylene
CID 154001040
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-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-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 11047353) is (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-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-(trifluoromethoxy)-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-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is FC(F)(F)Oc1ccc2c(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-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is YQZTXJVRMTZYRA-JLIMGVALSA-N. The full InChI is InChI=1S/C11H7Br2F3O2/c12-7-8(13)10-6-3-4(18-11(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-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 387.98 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethoxy)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 11047353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).