4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C11H10F3NO4 — CID 123429150

IUPAC4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1OC(O)C(F)(F)F)C1C=CC2C1
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)10(18)19-15-8(16)6-4-1-2-5(3-4)7(6)9(15)17/h1-2,4-5,10,16-18H,3H2
InChIKeySHCKXMPUAOKQRK-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.35
Rot. Bonds2

About 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 123429150) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID123429150
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1OC(O)C(F)(F)F)C1C=CC2C1
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)10(18)19-15-8(16)6-4-1-2-5(3-4)7(6)9(15)17/h1-2,4-5,10,16-18H,3H2
InChIKeySHCKXMPUAOKQRK-UHFFFAOYSA-N
XLogP1.35
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 53798661
4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) trifluoromethanesulfonate
CID 53639739
(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53681508
(1,3-dihydroxy-4-prop-1-enyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 53790706
(3,5-Dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53857034
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 54019548
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 90762748
Trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate
CID 90767544
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate
CID 90818018
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90878464
Octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
CID 90985724

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 123429150) is 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1OC(O)C(F)(F)F)C1C=CC2C1.
What is the InChIKey of 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is SHCKXMPUAOKQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-11(13,14)10(18)19-15-8(16)6-4-1-2-5(3-4)7(6)9(15)17/h1-2,4-5,10,16-18H,3H2.
What are the key properties of 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 277.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoro-1-hydroxyethoxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 123429150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).