(1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C17H13BrF3NO2 — CID 90853780

IUPAC(1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H13BrF3NO2/c18-12-6-5-10(7-11(12)17(19,20)21)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,23-24H,3-4H2/t8-,9+
InChIKeyMATQYHKVTPROGZ-DTORHVGOSA-N
MW400.19 g/mol
LogP5.20
Rot. Bonds1

About (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 90853780) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID90853780
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Name(1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H13BrF3NO2/c18-12-6-5-10(7-11(12)17(19,20)21)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,23-24H,3-4H2/t8-,9+
InChIKeyMATQYHKVTPROGZ-DTORHVGOSA-N
XLogP5.20
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.19
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 90853780) is (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is MATQYHKVTPROGZ-DTORHVGOSA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c18-12-6-5-10(7-11(12)17(19,20)21)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,23-24H,3-4H2/t8-,9+.
What are the key properties of (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 400.19 g/mol, XLogP of 5.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90853780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).