ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate

C13H11F3N2O3 — CID 53310992

IUPACethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)9-10-7-4-6-21-8(7)3-5-18(10)17-11(9)13(14,15)16/h3,5H,2,4,6H2,1H3
InChIKeyHHSMJGYYVNMWBJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.46
Rot. Bonds2

About ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate

ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate (PubChem CID 53310992) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
PubChem CID53310992
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)9-10-7-4-6-21-8(7)3-5-18(10)17-11(9)13(14,15)16/h3,5H,2,4,6H2,1H3
InChIKeyHHSMJGYYVNMWBJ-UHFFFAOYSA-N
XLogP2.46
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The IUPAC name of ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate (CID 53310992) is ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The canonical SMILES for ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn2ccc3c(c12)CCO3.
What is the InChIKey of ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The InChIKey is HHSMJGYYVNMWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-20-12(19)9-10-7-4-6-21-8(7)3-5-18(10)17-11(9)13(14,15)16/h3,5H,2,4,6H2,1H3.
What are the key properties of ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate is sourced from PubChem (CID 53310992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).