ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C12H13F3N6 — CID 158769090

IUPACethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCC.CCc1nc2nccnc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C10H7F3N6.C2H6/c1-2-5-7-17-18-9(10(11,12)13)19(7)8-6(16-5)14-3-4-15-8;1-2/h3-4H,2H2,1H3;1-2H3
InChIKeyIPQGKNAKHPTLAP-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.67
Rot. Bonds1

About ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 158769090) has the molecular formula C12H13F3N6 and a molecular weight of 298.27 g/mol. Its IUPAC name is ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Nameethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID158769090
Molecular FormulaC12H13F3N6
Molecular Weight298.27 g/mol
Exact Mass298.12
IUPAC Nameethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCC.CCc1nc2nccnc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C10H7F3N6.C2H6/c1-2-5-7-17-18-9(10(11,12)13)19(7)8-6(16-5)14-3-4-15-8;1-2/h3-4H,2H2,1H3;1-2H3
InChIKeyIPQGKNAKHPTLAP-UHFFFAOYSA-N
XLogP2.67
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 158769090) is ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is CC.CCc1nc2nccnc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is IPQGKNAKHPTLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N6.C2H6/c1-2-5-7-17-18-9(10(11,12)13)19(7)8-6(16-5)14-3-4-15-8;1-2/h3-4H,2H2,1H3;1-2H3.
What are the key properties of ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 298.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethyl-3-(trifluoromethyl)-2,4,5,8,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 158769090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).