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

C17H15F3N2O2 — CID 90914224

IUPAC(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESNc1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1C(F)(F)F
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)11-7-10(5-6-12(11)21)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,23-24H,3-4,21H2/t8-,9+
InChIKeyIOXSWLICOQXDFN-DTORHVGOSA-N
MW336.31 g/mol
LogP4.02
Rot. Bonds1

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

(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 90914224) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (1S,7R)-4-[4-amino-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-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID90914224
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESNc1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1C(F)(F)F
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)11-7-10(5-6-12(11)21)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,23-24H,3-4,21H2/t8-,9+
InChIKeyIOXSWLICOQXDFN-DTORHVGOSA-N
XLogP4.02
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[4-amino-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-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 90914224) is (1S,7R)-4-[4-amino-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-amino-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-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Nc1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1C(F)(F)F.
What is the InChIKey of (1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is IOXSWLICOQXDFN-DTORHVGOSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c18-17(19,20)11-7-10(5-6-12(11)21)22-15(23)13-8-1-2-9(4-3-8)14(13)16(22)24/h1-2,5-9,23-24H,3-4,21H2/t8-,9+.
What are the key properties of (1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 336.31 g/mol, XLogP of 4.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90914224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).