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

C13H11ClF3N3O3 — CID 164600021

IUPAC11-chloro-3-ethoxy-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCCOC1(C(F)(F)F)CC(C(=O)O)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C13H11ClF3N3O3/c1-2-23-12(13(15,16)17)4-6(11(21)22)7-5-18-9-3-8(14)19-20(9)10(7)12/h3,5-6H,2,4H2,1H3,(H,21,22)
InChIKeyBLOPZLJMNQPISA-UHFFFAOYSA-N
MW349.70 g/mol
LogP2.75
Rot. Bonds3

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

11-chloro-3-ethoxy-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 164600021) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is 11-chloro-3-ethoxy-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-ethoxy-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
PubChem CID164600021
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Name11-chloro-3-ethoxy-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCCOC1(C(F)(F)F)CC(C(=O)O)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C13H11ClF3N3O3/c1-2-23-12(13(15,16)17)4-6(11(21)22)7-5-18-9-3-8(14)19-20(9)10(7)12/h3,5-6H,2,4H2,1H3,(H,21,22)
InChIKeyBLOPZLJMNQPISA-UHFFFAOYSA-N
XLogP2.75
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-3-ethoxy-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-ethoxy-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (CID 164600021) is 11-chloro-3-ethoxy-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-ethoxy-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-ethoxy-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is CCOC1(C(F)(F)F)CC(C(=O)O)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of 11-chloro-3-ethoxy-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The InChIKey is BLOPZLJMNQPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c1-2-23-12(13(15,16)17)4-6(11(21)22)7-5-18-9-3-8(14)19-20(9)10(7)12/h3,5-6H,2,4H2,1H3,(H,21,22).
What are the key properties of 11-chloro-3-ethoxy-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
11-chloro-3-ethoxy-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 349.70 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3-ethoxy-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 164600021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).