(10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride

C10H12ClF3N4O — CID 166082723

IUPAC(10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride
SMILESCl.FC(F)(F)c1cnc2c(n1)OC[C@H]1CNCCN21
InChIInChI=1S/C10H11F3N4O.ClH/c11-10(12,13)7-4-15-8-9(16-7)18-5-6-3-14-1-2-17(6)8;/h4,6,14H,1-3,5H2;1H/t6-;/m1./s1
InChIKeyGDCLGBIDCLBBKC-FYZOBXCZSA-N
MW296.68 g/mol
LogP1.09
Rot. Bonds

About (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride

(10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride (PubChem CID 166082723) has the molecular formula C10H12ClF3N4O and a molecular weight of 296.68 g/mol. Its IUPAC name is (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride.

Molecular Properties

Compound Name(10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride
PubChem CID166082723
Molecular FormulaC10H12ClF3N4O
Molecular Weight296.68 g/mol
Exact Mass296.07
IUPAC Name(10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride
SMILESCl.FC(F)(F)c1cnc2c(n1)OC[C@H]1CNCCN21
InChIInChI=1S/C10H11F3N4O.ClH/c11-10(12,13)7-4-15-8-9(16-7)18-5-6-3-14-1-2-17(6)8;/h4,6,14H,1-3,5H2;1H/t6-;/m1./s1
InChIKeyGDCLGBIDCLBBKC-FYZOBXCZSA-N
XLogP1.09
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride?
The IUPAC name of (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride (CID 166082723) is (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride.
What is the SMILES notation for (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride?
The canonical SMILES for (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride is Cl.FC(F)(F)c1cnc2c(n1)OC[C@H]1CNCCN21.
What is the InChIKey of (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride?
The InChIKey is GDCLGBIDCLBBKC-FYZOBXCZSA-N. The full InChI is InChI=1S/C10H11F3N4O.ClH/c11-10(12,13)7-4-15-8-9(16-7)18-5-6-3-14-1-2-17(6)8;/h4,6,14H,1-3,5H2;1H/t6-;/m1./s1.
What are the key properties of (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride?
(10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride has a molecular weight of 296.68 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;hydrochloride is sourced from PubChem (CID 166082723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).