4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid

C13H13F2N3O2 — CID 164600005

IUPAC4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid
SMILESCC1(C)CC(C(=O)O)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C13H13F2N3O2/c1-13(2)3-6(12(19)20)7-4-16-18-5-8(10(14)15)17-11(18)9(7)13/h4-6,10H,3H2,1-2H3,(H,19,20)
InChIKeyAAGGDTFKZCDUGR-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.52
Rot. Bonds2

About 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid

4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid (PubChem CID 164600005) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid
PubChem CID164600005
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid
SMILESCC1(C)CC(C(=O)O)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C13H13F2N3O2/c1-13(2)3-6(12(19)20)7-4-16-18-5-8(10(14)15)17-11(18)9(7)13/h4-6,10H,3H2,1-2H3,(H,19,20)
InChIKeyAAGGDTFKZCDUGR-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

Analyze 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid (CID 164600005) is 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid is CC1(C)CC(C(=O)O)c2cnn3cc(C(F)F)nc3c21.
What is the InChIKey of 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid?
The InChIKey is AAGGDTFKZCDUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-13(2)3-6(12(19)20)7-4-16-18-5-8(10(14)15)17-11(18)9(7)13/h4-6,10H,3H2,1-2H3,(H,19,20).
What are the key properties of 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid?
4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-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 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid is sourced from PubChem (CID 164600005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).