3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile

C13H11F3N4 — CID 164599917

IUPAC3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
SMILESCC1(C)CC(C#N)c2cnc3cc(C(F)(F)F)nn3c21
InChIInChI=1S/C13H11F3N4/c1-12(2)4-7(5-17)8-6-18-10-3-9(13(14,15)16)19-20(10)11(8)12/h3,6-7H,4H2,1-2H3
InChIKeyRQJZPADNIZZBAB-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.04
Rot. Bonds

About 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile

3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile (PubChem CID 164599917) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
PubChem CID164599917
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
SMILESCC1(C)CC(C#N)c2cnc3cc(C(F)(F)F)nn3c21
InChIInChI=1S/C13H11F3N4/c1-12(2)4-7(5-17)8-6-18-10-3-9(13(14,15)16)19-20(10)11(8)12/h3,6-7H,4H2,1-2H3
InChIKeyRQJZPADNIZZBAB-UHFFFAOYSA-N
XLogP3.04
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile (CID 164599917) is 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile is CC1(C)CC(C#N)c2cnc3cc(C(F)(F)F)nn3c21.
What is the InChIKey of 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The InChIKey is RQJZPADNIZZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-12(2)4-7(5-17)8-6-18-10-3-9(13(14,15)16)19-20(10)11(8)12/h3,6-7H,4H2,1-2H3.
What are the key properties of 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile has a molecular weight of 280.25 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile is sourced from PubChem (CID 164599917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).