7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C12H11F3N4 — CID 59500341

IUPAC7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCC(C)n1c2cccnc2n2nc(C(F)(F)F)cc12
InChIInChI=1S/C12H11F3N4/c1-7(2)18-8-4-3-5-16-11(8)19-10(18)6-9(17-19)12(13,14)15/h3-7H,1-2H3
InChIKeyBSKRDIMBDXHDQK-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.28
Rot. Bonds1

About 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 59500341) has the molecular formula C12H11F3N4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID59500341
Molecular FormulaC12H11F3N4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCC(C)n1c2cccnc2n2nc(C(F)(F)F)cc12
InChIInChI=1S/C12H11F3N4/c1-7(2)18-8-4-3-5-16-11(8)19-10(18)6-9(17-19)12(13,14)15/h3-7H,1-2H3
InChIKeyBSKRDIMBDXHDQK-UHFFFAOYSA-N
XLogP3.28
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 59500341) is 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is CC(C)n1c2cccnc2n2nc(C(F)(F)F)cc12.
What is the InChIKey of 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is BSKRDIMBDXHDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4/c1-7(2)18-8-4-3-5-16-11(8)19-10(18)6-9(17-19)12(13,14)15/h3-7H,1-2H3.
What are the key properties of 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 268.24 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 59500341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).