5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

C12H14F3N3O — CID 167173548

IUPAC5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESFC(F)(F)c1cnc2c(c1)OCCC1CNCCN21
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)8-5-10-11(17-6-8)18-3-2-16-7-9(18)1-4-19-10/h5-6,9,16H,1-4,7H2
InChIKeyOJLTWYDUZXBVLH-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.66
Rot. Bonds

About 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (PubChem CID 167173548) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
PubChem CID167173548
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESFC(F)(F)c1cnc2c(c1)OCCC1CNCCN21
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)8-5-10-11(17-6-8)18-3-2-16-7-9(18)1-4-19-10/h5-6,9,16H,1-4,7H2
InChIKeyOJLTWYDUZXBVLH-UHFFFAOYSA-N
XLogP1.66
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 71176447
5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167192451
5-fluoro-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167242876
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
4-[[(2R)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192248
4-[(2S)-1-methoxy-3-[3-oxo-3-[(11S)-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 177382563
(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide
CID 146399175
tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate
CID 167192601
(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
CID 67250237
2-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 167442340
2-(2-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 175390349
5-(difluoromethyl)-4-[1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-ylamino]-1H-pyridazin-6-one
CID 167192320

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The IUPAC name of 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (CID 167173548) is 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.
What is the SMILES notation for 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The canonical SMILES for 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is FC(F)(F)c1cnc2c(c1)OCCC1CNCCN21.
What is the InChIKey of 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The InChIKey is OJLTWYDUZXBVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)8-5-10-11(17-6-8)18-3-2-16-7-9(18)1-4-19-10/h5-6,9,16H,1-4,7H2.
What are the key properties of 5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene has a molecular weight of 273.26 g/mol, XLogP of 1.66, 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-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is sourced from PubChem (CID 167173548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).