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

C16H14F3NO3 — CID 123624820

IUPAC11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1ccc(C2CC3Cc4cc(OC(F)(F)F)ccc4N2O3)o1
InChIInChI=1S/C16H14F3NO3/c1-9-2-5-15(21-9)14-8-12-7-10-6-11(22-16(17,18)19)3-4-13(10)20(14)23-12/h2-6,12,14H,7-8H2,1H3
InChIKeyBLDGECVQFJVCNM-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.29
Rot. Bonds2

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

11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 123624820) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID123624820
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1ccc(C2CC3Cc4cc(OC(F)(F)F)ccc4N2O3)o1
InChIInChI=1S/C16H14F3NO3/c1-9-2-5-15(21-9)14-8-12-7-10-6-11(22-16(17,18)19)3-4-13(10)20(14)23-12/h2-6,12,14H,7-8H2,1H3
InChIKeyBLDGECVQFJVCNM-UHFFFAOYSA-N
XLogP4.29
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 123624820) is 11-(5-methylfuran-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 11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1ccc(C2CC3Cc4cc(OC(F)(F)F)ccc4N2O3)o1.
What is the InChIKey of 11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is BLDGECVQFJVCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-9-2-5-15(21-9)14-8-12-7-10-6-11(22-16(17,18)19)3-4-13(10)20(14)23-12/h2-6,12,14H,7-8H2,1H3.
What are the key properties of 11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 325.29 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 123624820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).