ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C13H10F3N3O2 — CID 135914628

IUPACethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(C(F)(F)F)nc23)[nH]1
InChIInChI=1S/C13H10F3N3O2/c1-2-21-12(20)9-5-7-8(17-9)3-4-19-6-10(13(14,15)16)18-11(7)19/h3-6,17H,2H2,1H3
InChIKeyKJAQCRPLDAZJKJ-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.01
Rot. Bonds2

About ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 135914628) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID135914628
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Nameethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(C(F)(F)F)nc23)[nH]1
InChIInChI=1S/C13H10F3N3O2/c1-2-21-12(20)9-5-7-8(17-9)3-4-19-6-10(13(14,15)16)18-11(7)19/h3-6,17H,2H2,1H3
InChIKeyKJAQCRPLDAZJKJ-UHFFFAOYSA-N
XLogP3.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 135914628) is ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1cc2c(ccn3cc(C(F)(F)F)nc23)[nH]1.
What is the InChIKey of ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is KJAQCRPLDAZJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-2-21-12(20)9-5-7-8(17-9)3-4-19-6-10(13(14,15)16)18-11(7)19/h3-6,17H,2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 297.24 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 135914628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).