(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C15H12F3NO3 — CID 118712870

IUPAC(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)Oc1ccc2c(c1)C[C@@H]1C[C@@H](c3ccco3)N2O1
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)21-10-3-4-12-9(6-10)7-11-8-13(19(12)22-11)14-2-1-5-20-14/h1-6,11,13H,7-8H2/t11-,13+/m1/s1
InChIKeyUDVPISVSJFGNII-YPMHNXCESA-N
MW311.26 g/mol
LogP3.99
Rot. Bonds2

About (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 118712870) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID118712870
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)Oc1ccc2c(c1)C[C@@H]1C[C@@H](c3ccco3)N2O1
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)21-10-3-4-12-9(6-10)7-11-8-13(19(12)22-11)14-2-1-5-20-14/h1-6,11,13H,7-8H2/t11-,13+/m1/s1
InChIKeyUDVPISVSJFGNII-YPMHNXCESA-N
XLogP3.99
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene with MolForge

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Launch Full Analysis

Related Compounds

4-Furan-2-yl-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline
CID 3154540
4-Furan-2-yl-8-methoxy-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline
CID 2942910
8-Fluoro-4-(2-furyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 664607
(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712892
(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712893
(9R,11S)-11-(furan-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 118712862
(9R,11S)-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 118712863
(9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 118712864
(9R,11S)-5-chloro-11-(furan-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712865
(9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712866
rel-(1R,2S,4R)-7-Fluoro-2-(2-furanyl)-2,3,4,5-tetrahydro-1,4-epoxy-1H-1-benzazepine
CID 118712867
(9R,11S)-5-fluoro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712868

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 118712870) is (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)Oc1ccc2c(c1)C[C@@H]1C[C@@H](c3ccco3)N2O1.
What is the InChIKey of (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is UDVPISVSJFGNII-YPMHNXCESA-N. The full InChI is InChI=1S/C15H12F3NO3/c16-15(17,18)21-10-3-4-12-9(6-10)7-11-8-13(19(12)22-11)14-2-1-5-20-14/h1-6,11,13H,7-8H2/t11-,13+/m1/s1.
What are the key properties of (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 311.26 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 118712870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).