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

C13H13F2N3O2 — CID 164600432

IUPAC11-(difluoromethyl)-3,3-dimethyl-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)nn3c21
InChIInChI=1S/C13H13F2N3O2/c1-13(2)4-6(12(19)20)7-5-16-9-3-8(11(14)15)17-18(9)10(7)13/h3,5-6,11H,4H2,1-2H3,(H,19,20)
InChIKeyGKKLIRSNAWXMEO-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.52
Rot. Bonds2

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

11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 164600432) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 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-carboxylic acid.

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-carboxylic acid
PubChem CID164600432
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name11-(difluoromethyl)-3,3-dimethyl-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)nn3c21
InChIInChI=1S/C13H13F2N3O2/c1-13(2)4-6(12(19)20)7-5-16-9-3-8(11(14)15)17-18(9)10(7)13/h3,5-6,11H,4H2,1-2H3,(H,19,20)
InChIKeyGKKLIRSNAWXMEO-UHFFFAOYSA-N
XLogP2.52
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-carboxylic acid?
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-carboxylic acid (CID 164600432) is 11-(difluoromethyl)-3,3-dimethyl-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 11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
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-carboxylic acid is CC1(C)CC(C(=O)O)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-carboxylic acid?
The InChIKey is GKKLIRSNAWXMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-13(2)4-6(12(19)20)7-5-16-9-3-8(11(14)15)17-18(9)10(7)13/h3,5-6,11H,4H2,1-2H3,(H,19,20).
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-carboxylic acid?
11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 164600432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).