5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

C13H14BrF3N2 — CID 118055282

IUPAC5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESFC(F)(F)CC1CN2CCNCc3ccc(Br)c1c32
InChIInChI=1S/C13H14BrF3N2/c14-10-2-1-8-6-18-3-4-19-7-9(5-13(15,16)17)11(10)12(8)19/h1-2,9,18H,3-7H2
InChIKeySDJMEHUUEVLBHX-UHFFFAOYSA-N
MW335.17 g/mol
LogP3.41
Rot. Bonds1

About 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 118055282) has the molecular formula C13H14BrF3N2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID118055282
Molecular FormulaC13H14BrF3N2
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESFC(F)(F)CC1CN2CCNCc3ccc(Br)c1c32
InChIInChI=1S/C13H14BrF3N2/c14-10-2-1-8-6-18-3-4-19-7-9(5-13(15,16)17)11(10)12(8)19/h1-2,9,18H,3-7H2
InChIKeySDJMEHUUEVLBHX-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 118055282) is 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is FC(F)(F)CC1CN2CCNCc3ccc(Br)c1c32.
What is the InChIKey of 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is SDJMEHUUEVLBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2/c14-10-2-1-8-6-18-3-4-19-7-9(5-13(15,16)17)11(10)12(8)19/h1-2,9,18H,3-7H2.
What are the key properties of 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 335.17 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 118055282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).