2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate

C11H9F3N4O2 — CID 140559705

IUPAC2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2nc3c(cn2n1)CCNC3)C(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)20-9-3-8-16-7-4-15-2-1-6(7)5-18(8)17-9/h3,5,15H,1-2,4H2
InChIKeyWGGCBBDCCUYNCZ-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.84
Rot. Bonds1

About 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate

2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate (PubChem CID 140559705) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate
PubChem CID140559705
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2nc3c(cn2n1)CCNC3)C(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)20-9-3-8-16-7-4-15-2-1-6(7)5-18(8)17-9/h3,5,15H,1-2,4H2
InChIKeyWGGCBBDCCUYNCZ-UHFFFAOYSA-N
XLogP0.84
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate (CID 140559705) is 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate is O=C(Oc1cc2nc3c(cn2n1)CCNC3)C(F)(F)F.
What is the InChIKey of 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate?
The InChIKey is WGGCBBDCCUYNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)20-9-3-8-16-7-4-15-2-1-6(7)5-18(8)17-9/h3,5,15H,1-2,4H2.
What are the key properties of 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate?
2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate has a molecular weight of 286.21 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 140559705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).