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

C11H12F3N3O — CID 71176447

IUPAC5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESFC(F)(F)c1cnc2c(c1)OCC1CNCCN21
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9/h3-4,8,15H,1-2,5-6H2
InChIKeyXDHVXEQHXLBTFB-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.27
Rot. Bonds

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

5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 71176447) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID71176447
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESFC(F)(F)c1cnc2c(c1)OCC1CNCCN21
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9/h3-4,8,15H,1-2,5-6H2
InChIKeyXDHVXEQHXLBTFB-UHFFFAOYSA-N
XLogP1.27
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173548
5-fluoro-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167242876
5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167192451
1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594
8-oxa-1,5,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 129276152
[5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol
CID 171616211
6-phenyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
CID 175828516
(11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 175854871
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine
CID 18520561
2-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 167442340
2-(2-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 175390349
(11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 170450590

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of 5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 71176447) is 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 5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for 5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is FC(F)(F)c1cnc2c(c1)OCC1CNCCN21.
What is the InChIKey of 5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is XDHVXEQHXLBTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9/h3-4,8,15H,1-2,5-6H2.
What are the key properties of 5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 259.23 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 71176447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).