(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate

C11H8F3NO4 — CID 91544062

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate
SMILESO=C(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)10(18)19-15-8(16)6-4-1-2-5(3-4)7(6)9(15)17/h1-2,4-5,16-17H,3H2
InChIKeyGOTSNYBMVVGKCH-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.56
Rot. Bonds1

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate (PubChem CID 91544062) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate
PubChem CID91544062
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate
SMILESO=C(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)10(18)19-15-8(16)6-4-1-2-5(3-4)7(6)9(15)17/h1-2,4-5,16-17H,3H2
InChIKeyGOTSNYBMVVGKCH-UHFFFAOYSA-N
XLogP1.56
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate (CID 91544062) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate is O=C(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate?
The InChIKey is GOTSNYBMVVGKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)10(18)19-15-8(16)6-4-1-2-5(3-4)7(6)9(15)17/h1-2,4-5,16-17H,3H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate has a molecular weight of 275.18 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91544062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).