ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

C14H11F3N4O2 — CID 134153200

IUPACethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C(F)(F)F)nn1ccc(C)nc21
InChIInChI=1S/C14H11F3N4O2/c1-3-23-13(22)8-6-9-11(19-10(8)14(15,16)17)20-21-5-4-7(2)18-12(9)21/h4-6H,3H2,1-2H3
InChIKeyMDLRLHMIGGBTJJ-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.78
Rot. Bonds2

About ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (PubChem CID 134153200) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
PubChem CID134153200
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Nameethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C(F)(F)F)nn1ccc(C)nc21
InChIInChI=1S/C14H11F3N4O2/c1-3-23-13(22)8-6-9-11(19-10(8)14(15,16)17)20-21-5-4-7(2)18-12(9)21/h4-6H,3H2,1-2H3
InChIKeyMDLRLHMIGGBTJJ-UHFFFAOYSA-N
XLogP2.78
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The IUPAC name of ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (CID 134153200) is ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.
What is the SMILES notation for ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The canonical SMILES for ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is CCOC(=O)c1cc2c(nc1C(F)(F)F)nn1ccc(C)nc21.
What is the InChIKey of ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The InChIKey is MDLRLHMIGGBTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-3-23-13(22)8-6-9-11(19-10(8)14(15,16)17)20-21-5-4-7(2)18-12(9)21/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate has a molecular weight of 324.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 134153200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).