5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C9H5F3N4 — CID 140885632

IUPAC5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESFC(F)(F)c1ccn2c3ncccc3[n-][n+]12
InChIInChI=1S/C9H5F3N4/c10-9(11,12)7-3-5-15-8-6(14-16(7)15)2-1-4-13-8/h1-5H
InChIKeyUKFWSTRMJAAYLI-UHFFFAOYSA-N
MW226.16 g/mol
LogP1.05
Rot. Bonds

About 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 140885632) has the molecular formula C9H5F3N4 and a molecular weight of 226.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID140885632
Molecular FormulaC9H5F3N4
Molecular Weight226.16 g/mol
Exact Mass226.05
IUPAC Name5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESFC(F)(F)c1ccn2c3ncccc3[n-][n+]12
InChIInChI=1S/C9H5F3N4/c10-9(11,12)7-3-5-15-8-6(14-16(7)15)2-1-4-13-8/h1-5H
InChIKeyUKFWSTRMJAAYLI-UHFFFAOYSA-N
XLogP1.05
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene with MolForge

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Related Compounds

Adipiplon
CID 11198924
US10399985, Example 20
CID 118278203
2-(1,1-Difluoroethyl)-5-Methyl-N-[6-(Trifluoromethyl)pyridin-3-Yl][1,2,4]triazolo[1,5-A]pyrimidin-7-Amine
CID 122552662
7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 126649391
2-Methyl-7-(2-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 610950
1H-1,2,3-Triazolo(4,5-b)pyridine
CID 136085
Pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10441749
3-(Pyridin-4-yl)imidazo[1,2-b]pyridazine
CID 52946794
Imidazo[1,2-b]pyridazine deriv. 3
CID 6539042
2-Methyl-6-((1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)ethynyl)imidazo[1,2-b]pyridazine
CID 75201475
US10399985, Example 23
CID 118278081
US10399985, Example 27
CID 118278230

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 140885632) is 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is FC(F)(F)c1ccn2c3ncccc3[n-][n+]12.
What is the InChIKey of 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is UKFWSTRMJAAYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4/c10-9(11,12)7-3-5-15-8-6(14-16(7)15)2-1-4-13-8/h1-5H.
What are the key properties of 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 226.16 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2,12-diaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 140885632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).