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

C13H12F3N3O2 — CID 164600126

IUPAC3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1(C)CC(C(=O)O)c2cnc3cc(C(F)(F)F)nn3c21
InChIInChI=1S/C13H12F3N3O2/c1-12(2)4-6(11(20)21)7-5-17-9-3-8(13(14,15)16)18-19(9)10(7)12/h3,5-6H,4H2,1-2H3,(H,20,21)
InChIKeyPJNHCUJWVCNABQ-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.60
Rot. Bonds1

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

3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 164600126) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 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-carboxylic acid.

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-carboxylic acid
PubChem CID164600126
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1(C)CC(C(=O)O)c2cnc3cc(C(F)(F)F)nn3c21
InChIInChI=1S/C13H12F3N3O2/c1-12(2)4-6(11(20)21)7-5-17-9-3-8(13(14,15)16)18-19(9)10(7)12/h3,5-6H,4H2,1-2H3,(H,20,21)
InChIKeyPJNHCUJWVCNABQ-UHFFFAOYSA-N
XLogP2.60
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
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-carboxylic acid?
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-carboxylic acid (CID 164600126) is 3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is CC1(C)CC(C(=O)O)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-carboxylic acid?
The InChIKey is PJNHCUJWVCNABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-12(2)4-6(11(20)21)7-5-17-9-3-8(13(14,15)16)18-19(9)10(7)12/h3,5-6H,4H2,1-2H3,(H,20,21).
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-carboxylic acid?
3,3-dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 164600126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).