4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene

C12H13F3N4 — CID 59225989

IUPAC4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene
SMILESCC(C)N1Cc2nn3ccc(C(F)(F)F)nc3c2C1
InChIInChI=1S/C12H13F3N4/c1-7(2)18-5-8-9(6-18)17-19-4-3-10(12(13,14)15)16-11(8)19/h3-4,7H,5-6H2,1-2H3
InChIKeyRISFODWJCPMDEU-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.47
Rot. Bonds1

About 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene

4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene (PubChem CID 59225989) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene.

Molecular Properties

Compound Name4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene
PubChem CID59225989
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene
SMILESCC(C)N1Cc2nn3ccc(C(F)(F)F)nc3c2C1
InChIInChI=1S/C12H13F3N4/c1-7(2)18-5-8-9(6-18)17-19-4-3-10(12(13,14)15)16-11(8)19/h3-4,7H,5-6H2,1-2H3
InChIKeyRISFODWJCPMDEU-UHFFFAOYSA-N
XLogP2.47
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene?
The IUPAC name of 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene (CID 59225989) is 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene.
What is the SMILES notation for 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene?
The canonical SMILES for 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene is CC(C)N1Cc2nn3ccc(C(F)(F)F)nc3c2C1.
What is the InChIKey of 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene?
The InChIKey is RISFODWJCPMDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-7(2)18-5-8-9(6-18)17-19-4-3-10(12(13,14)15)16-11(8)19/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene?
4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene has a molecular weight of 270.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene is sourced from PubChem (CID 59225989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).