5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C12H11F3N4O2 — CID 150529227

IUPAC5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O
InChIInChI=1S/C12H11F3N4O2/c1-5(2)18-4-6-9(11(18)21)16-8-3-7(12(13,14)15)17-19(8)10(6)20/h3,5,17H,4H2,1-2H3
InChIKeyFLEQQWHYNKWGMX-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.41
Rot. Bonds1

About 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 150529227) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID150529227
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O
InChIInChI=1S/C12H11F3N4O2/c1-5(2)18-4-6-9(11(18)21)16-8-3-7(12(13,14)15)17-19(8)10(6)20/h3,5,17H,4H2,1-2H3
InChIKeyFLEQQWHYNKWGMX-UHFFFAOYSA-N
XLogP1.41
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 150529227) is 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O.
What is the InChIKey of 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is FLEQQWHYNKWGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-5(2)18-4-6-9(11(18)21)16-8-3-7(12(13,14)15)17-19(8)10(6)20/h3,5,17H,4H2,1-2H3.
What are the key properties of 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 300.24 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 150529227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).