2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid

C11H11F3N4O2 — CID 66861279

IUPAC2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2nc3c(cn2n1)CCNC3
InChIInChI=1S/C9H10N4.C2HF3O2/c1-3-10-5-8-7(1)6-13-9(12-8)2-4-11-13;3-2(4,5)1(6)7/h2,4,6,10H,1,3,5H2;(H,6,7)
InChIKeyTZSOGYKJFZPHMG-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.01
Rot. Bonds

About 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid

2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66861279) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66861279
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2nc3c(cn2n1)CCNC3
InChIInChI=1S/C9H10N4.C2HF3O2/c1-3-10-5-8-7(1)6-13-9(12-8)2-4-11-13;3-2(4,5)1(6)7/h2,4,6,10H,1,3,5H2;(H,6,7)
InChIKeyTZSOGYKJFZPHMG-UHFFFAOYSA-N
XLogP1.01
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-tetraene;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid (CID 66861279) is 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2nc3c(cn2n1)CCNC3.
What is the InChIKey of 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is TZSOGYKJFZPHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4.C2HF3O2/c1-3-10-5-8-7(1)6-13-9(12-8)2-4-11-13;3-2(4,5)1(6)7/h2,4,6,10H,1,3,5H2;(H,6,7).
What are the key properties of 2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid?
2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;2,2,2-trifluoroacetic acid has a molecular weight of 288.23 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 5 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-tetraene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66861279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).