(2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene

C11H11F3N2O — CID 172506925

IUPAC(2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene
SMILESFC(F)(F)c1ccc2c(n1)CC1OCCN[C@@H]21
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)9-2-1-6-7(16-9)5-8-10(6)15-3-4-17-8/h1-2,8,10,15H,3-5H2/t8?,10-/m0/s1
InChIKeyHUNYKHYOXWJSLG-HTLJXXAVSA-N
MW244.22 g/mol
LogP1.69
Rot. Bonds

About (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene

(2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene (PubChem CID 172506925) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene.

Molecular Properties

Compound Name(2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene
PubChem CID172506925
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name(2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene
SMILESFC(F)(F)c1ccc2c(n1)CC1OCCN[C@@H]21
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)9-2-1-6-7(16-9)5-8-10(6)15-3-4-17-8/h1-2,8,10,15H,3-5H2/t8?,10-/m0/s1
InChIKeyHUNYKHYOXWJSLG-HTLJXXAVSA-N
XLogP1.69
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene?
The IUPAC name of (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene (CID 172506925) is (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene.
What is the SMILES notation for (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene?
The canonical SMILES for (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene is FC(F)(F)c1ccc2c(n1)CC1OCCN[C@@H]21.
What is the InChIKey of (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene?
The InChIKey is HUNYKHYOXWJSLG-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)9-2-1-6-7(16-9)5-8-10(6)15-3-4-17-8/h1-2,8,10,15H,3-5H2/t8?,10-/m0/s1.
What are the key properties of (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene?
(2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene has a molecular weight of 244.22 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-(trifluoromethyl)-6-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene is sourced from PubChem (CID 172506925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).