(4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene

C13H11F3N2 — CID 163237217

IUPAC(4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene
SMILESCC1=C\C=N/C2=NC=C/C(=C\C(C(F)(F)F)=C/1)C2
InChIInChI=1S/C13H11F3N2/c1-9-2-4-17-12-8-10(3-5-18-12)7-11(6-9)13(14,15)16/h2-7H,8H2,1H3/b4-2-,9-2+,9-6+,10-7-,11-6+,11-7+,17-4-,17-12+
InChIKeyDGAJXUCSSWEUTA-YHPCRACPSA-N
MW252.24 g/mol
LogP3.75
Rot. Bonds

About (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene

(4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 163237217) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name(4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID163237217
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name(4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene
SMILESCC1=C\C=N/C2=NC=C/C(=C\C(C(F)(F)F)=C/1)C2
InChIInChI=1S/C13H11F3N2/c1-9-2-4-17-12-8-10(3-5-18-12)7-11(6-9)13(14,15)16/h2-7H,8H2,1H3/b4-2-,9-2+,9-6+,10-7-,11-6+,11-7+,17-4-,17-12+
InChIKeyDGAJXUCSSWEUTA-YHPCRACPSA-N
XLogP3.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene (CID 163237217) is (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene is CC1=C\C=N/C2=NC=C/C(=C\C(C(F)(F)F)=C/1)C2.
What is the InChIKey of (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is DGAJXUCSSWEUTA-YHPCRACPSA-N. The full InChI is InChI=1S/C13H11F3N2/c1-9-2-4-17-12-8-10(3-5-18-12)7-11(6-9)13(14,15)16/h2-7H,8H2,1H3/b4-2-,9-2+,9-6+,10-7-,11-6+,11-7+,17-4-,17-12+.
What are the key properties of (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene?
(4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 252.24 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-5-methyl-7-(trifluoromethyl)-2,12-diazabicyclo[7.3.1]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 163237217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).