(1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C11H6BrF3O — CID 98125517

IUPAC(1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESFC(F)(F)c1cccc2c1[C@H]1C=C(Br)[C@H]2O1
InChIInChI=1S/C11H6BrF3O/c12-7-4-8-9-5(10(7)16-8)2-1-3-6(9)11(13,14)15/h1-4,8,10H/t8-,10+/m1/s1
InChIKeyNYFKHWIYOJGVDJ-SCZZXKLOSA-N
MW291.07 g/mol
LogP4.11
Rot. Bonds

About (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

(1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 98125517) has the molecular formula C11H6BrF3O and a molecular weight of 291.07 g/mol. Its IUPAC name is (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name(1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID98125517
Molecular FormulaC11H6BrF3O
Molecular Weight291.07 g/mol
Exact Mass289.96
IUPAC Name(1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESFC(F)(F)c1cccc2c1[C@H]1C=C(Br)[C@H]2O1
InChIInChI=1S/C11H6BrF3O/c12-7-4-8-9-5(10(7)16-8)2-1-3-6(9)11(13,14)15/h1-4,8,10H/t8-,10+/m1/s1
InChIKeyNYFKHWIYOJGVDJ-SCZZXKLOSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 98125517) is (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is FC(F)(F)c1cccc2c1[C@H]1C=C(Br)[C@H]2O1.
What is the InChIKey of (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is NYFKHWIYOJGVDJ-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H6BrF3O/c12-7-4-8-9-5(10(7)16-8)2-1-3-6(9)11(13,14)15/h1-4,8,10H/t8-,10+/m1/s1.
What are the key properties of (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
(1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 291.07 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-9-bromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 98125517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).