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

C13H12F2N4 — CID 164600282

IUPAC11-(difluoromethyl)-3,3-dimethyl-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)nn3c21
InChIInChI=1S/C13H12F2N4/c1-13(2)4-7(5-16)8-6-17-10-3-9(12(14)15)18-19(10)11(8)13/h3,6-7,12H,4H2,1-2H3
InChIKeyFYXLGNYBMMASTA-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.96
Rot. Bonds1

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

11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile (PubChem CID 164600282) has the molecular formula C13H12F2N4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile.

Molecular Properties

Compound Name11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
PubChem CID164600282
Molecular FormulaC13H12F2N4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name11-(difluoromethyl)-3,3-dimethyl-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)nn3c21
InChIInChI=1S/C13H12F2N4/c1-13(2)4-7(5-16)8-6-17-10-3-9(12(14)15)18-19(10)11(8)13/h3,6-7,12H,4H2,1-2H3
InChIKeyFYXLGNYBMMASTA-UHFFFAOYSA-N
XLogP2.96
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The IUPAC name of 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile (CID 164600282) is 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile.
What is the SMILES notation for 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The canonical SMILES for 11-(difluoromethyl)-3,3-dimethyl-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)nn3c21.
What is the InChIKey of 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The InChIKey is FYXLGNYBMMASTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4/c1-13(2)4-7(5-16)8-6-17-10-3-9(12(14)15)18-19(10)11(8)13/h3,6-7,12H,4H2,1-2H3.
What are the key properties of 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile has a molecular weight of 262.26 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile is sourced from PubChem (CID 164600282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).