ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C17H30F3N3O — CID 143499117

IUPACethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC.CC.CC.FC(F)(F)c1cnc2c(c1)OCC1CNCCN21
InChIInChI=1S/C11H12F3N3O.3C2H6/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9;3*1-2/h3-4,8,15H,1-2,5-6H2;3*1-2H3
InChIKeySNHMZGAAFNJPSA-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.35
Rot. Bonds

About ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 143499117) has the molecular formula C17H30F3N3O and a molecular weight of 349.44 g/mol. Its IUPAC name is ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Nameethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID143499117
Molecular FormulaC17H30F3N3O
Molecular Weight349.44 g/mol
Exact Mass349.23
IUPAC Nameethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC.CC.CC.FC(F)(F)c1cnc2c(c1)OCC1CNCCN21
InChIInChI=1S/C11H12F3N3O.3C2H6/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9;3*1-2/h3-4,8,15H,1-2,5-6H2;3*1-2H3
InChIKeySNHMZGAAFNJPSA-UHFFFAOYSA-N
XLogP4.35
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 143499117) is ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is CC.CC.CC.FC(F)(F)c1cnc2c(c1)OCC1CNCCN21.
What is the InChIKey of ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is SNHMZGAAFNJPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O.3C2H6/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9;3*1-2/h3-4,8,15H,1-2,5-6H2;3*1-2H3.
What are the key properties of ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 349.44 g/mol, XLogP of 4.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 143499117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).