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

C12H9ClF3N3O2 — CID 164599927

IUPAC11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1(C(F)(F)F)CC(C(=O)O)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C12H9ClF3N3O2/c1-11(12(14,15)16)3-5(10(20)21)6-4-17-8-2-7(13)18-19(8)9(6)11/h2,4-5H,3H2,1H3,(H,20,21)
InChIKeyHMAIAFNLYPKHHV-UHFFFAOYSA-N
MW319.67 g/mol
LogP2.77
Rot. Bonds1

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

11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 164599927) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
PubChem CID164599927
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1(C(F)(F)F)CC(C(=O)O)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C12H9ClF3N3O2/c1-11(12(14,15)16)3-5(10(20)21)6-4-17-8-2-7(13)18-19(8)9(6)11/h2,4-5H,3H2,1H3,(H,20,21)
InChIKeyHMAIAFNLYPKHHV-UHFFFAOYSA-N
XLogP2.77
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The IUPAC name of 11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (CID 164599927) is 11-chloro-3-methyl-3-(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 11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The canonical SMILES for 11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is CC1(C(F)(F)F)CC(C(=O)O)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of 11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The InChIKey is HMAIAFNLYPKHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-11(12(14,15)16)3-5(10(20)21)6-4-17-8-2-7(13)18-19(8)9(6)11/h2,4-5H,3H2,1H3,(H,20,21).
What are the key properties of 11-chloro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
11-chloro-3-methyl-3-(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 319.67 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3-methyl-3-(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 164599927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).