3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene

C12H6F6N2 — CID 15665407

IUPAC3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene
SMILESFC(F)(F)c1nnc(C(F)(F)F)c2c1C1C=CC2C=C1
InChIInChI=1S/C12H6F6N2/c13-11(14,15)9-7-5-1-2-6(4-3-5)8(7)10(20-19-9)12(16,17)18/h1-6H
InChIKeyJZYNOTRQURCJNZ-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.82
Rot. Bonds

About 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene

3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene (PubChem CID 15665407) has the molecular formula C12H6F6N2 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene.

Molecular Properties

Compound Name3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene
PubChem CID15665407
Molecular FormulaC12H6F6N2
Molecular Weight292.18 g/mol
Exact Mass292.04
IUPAC Name3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene
SMILESFC(F)(F)c1nnc(C(F)(F)F)c2c1C1C=CC2C=C1
InChIInChI=1S/C12H6F6N2/c13-11(14,15)9-7-5-1-2-6(4-3-5)8(7)10(20-19-9)12(16,17)18/h1-6H
InChIKeyJZYNOTRQURCJNZ-UHFFFAOYSA-N
XLogP3.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene?
The IUPAC name of 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene (CID 15665407) is 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene.
What is the SMILES notation for 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene?
The canonical SMILES for 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene is FC(F)(F)c1nnc(C(F)(F)F)c2c1C1C=CC2C=C1.
What is the InChIKey of 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene?
The InChIKey is JZYNOTRQURCJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2/c13-11(14,15)9-7-5-1-2-6(4-3-5)8(7)10(20-19-9)12(16,17)18/h1-6H.
What are the key properties of 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene?
3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene has a molecular weight of 292.18 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(trifluoromethyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5,9,11-pentaene is sourced from PubChem (CID 15665407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).