5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C11H12F3N5 — CID 167296101

IUPAC5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCc1nnc2n1CC(C)n1c-2cnc1CC(F)(F)F
InChIInChI=1S/C11H12F3N5/c1-6-5-18-7(2)16-17-10(18)8-4-15-9(19(6)8)3-11(12,13)14/h4,6H,3,5H2,1-2H3
InChIKeyIOPUBHWKFOGUEQ-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.13
Rot. Bonds1

About 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 167296101) has the molecular formula C11H12F3N5 and a molecular weight of 271.25 g/mol. Its IUPAC name is 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID167296101
Molecular FormulaC11H12F3N5
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCc1nnc2n1CC(C)n1c-2cnc1CC(F)(F)F
InChIInChI=1S/C11H12F3N5/c1-6-5-18-7(2)16-17-10(18)8-4-15-9(19(6)8)3-11(12,13)14/h4,6H,3,5H2,1-2H3
InChIKeyIOPUBHWKFOGUEQ-UHFFFAOYSA-N
XLogP2.13
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 167296101) is 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is Cc1nnc2n1CC(C)n1c-2cnc1CC(F)(F)F.
What is the InChIKey of 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is IOPUBHWKFOGUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5/c1-6-5-18-7(2)16-17-10(18)8-4-15-9(19(6)8)3-11(12,13)14/h4,6H,3,5H2,1-2H3.
What are the key properties of 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 271.25 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-10-(2,2,2-trifluoroethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 167296101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).