2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid

C11H8F3N3O2 — CID 777464

IUPAC2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCC3
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)9-5-2-1-3-6(5)15-8-4-7(10(18)19)16-17(8)9/h4H,1-3H2,(H,18,19)
InChIKeyRVVIKJAZPQYDOS-UHFFFAOYSA-N
MW271.20 g/mol
LogP1.93
Rot. Bonds1

About 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid

2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid (PubChem CID 777464) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid
PubChem CID777464
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCC3
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)9-5-2-1-3-6(5)15-8-4-7(10(18)19)16-17(8)9/h4H,1-3H2,(H,18,19)
InChIKeyRVVIKJAZPQYDOS-UHFFFAOYSA-N
XLogP1.93
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid (CID 777464) is 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid is O=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCC3.
What is the InChIKey of 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid?
The InChIKey is RVVIKJAZPQYDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)9-5-2-1-3-6(5)15-8-4-7(10(18)19)16-17(8)9/h4H,1-3H2,(H,18,19).
What are the key properties of 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid?
2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid has a molecular weight of 271.20 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 777464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).