ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate

C10H10F3N3O2 — CID 145225186

IUPACethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate
SMILESCCOC(=O)c1c2nc(C(F)(F)F)ccn2n1C
InChIInChI=1S/C10H10F3N3O2/c1-3-18-9(17)7-8-14-6(10(11,12)13)4-5-16(8)15(7)2/h4-5H,3H2,1-2H3
InChIKeyIFSZZBLJZIGFBU-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.87
Rot. Bonds2

About ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate

ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate (PubChem CID 145225186) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate
PubChem CID145225186
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Nameethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate
SMILESCCOC(=O)c1c2nc(C(F)(F)F)ccn2n1C
InChIInChI=1S/C10H10F3N3O2/c1-3-18-9(17)7-8-14-6(10(11,12)13)4-5-16(8)15(7)2/h4-5H,3H2,1-2H3
InChIKeyIFSZZBLJZIGFBU-UHFFFAOYSA-N
XLogP1.87
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate?
The IUPAC name of ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate (CID 145225186) is ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate.
What is the SMILES notation for ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate?
The canonical SMILES for ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate is CCOC(=O)c1c2nc(C(F)(F)F)ccn2n1C.
What is the InChIKey of ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate?
The InChIKey is IFSZZBLJZIGFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2/c1-3-18-9(17)7-8-14-6(10(11,12)13)4-5-16(8)15(7)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate?
ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate has a molecular weight of 261.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-4-(trifluoromethyl)-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-triene-7-carboxylate is sourced from PubChem (CID 145225186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).