(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol

C18H16F3NO2 — CID 90790514

IUPAC(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CCC1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-11,23-24H,1,3-4H2/t10-,11+
InChIKeyALYGDJLAIODERR-PHIMTYICSA-N
MW335.33 g/mol
LogP4.83
Rot. Bonds1

About (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol

(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol (PubChem CID 90790514) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol
PubChem CID90790514
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CCC1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-11,23-24H,1,3-4H2/t10-,11+
InChIKeyALYGDJLAIODERR-PHIMTYICSA-N
XLogP4.83
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
1-(3-Methylphenyl)pyrrole-2,5-diol
CID 91072733
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
3-[3,5-Bis(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]hepta-1,4-diene-2,4-diol
CID 53973461
3-(Fluoromethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 54025942
2-[3,5-Bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 54026611
2-[2-Chloro-5-(trifluoromethyl)phenyl]-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
CID 54038422

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol (CID 90790514) is (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CCC1.
What is the InChIKey of (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol?
The InChIKey is ALYGDJLAIODERR-PHIMTYICSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-11,23-24H,1,3-4H2/t10-,11+.
What are the key properties of (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol?
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol has a molecular weight of 335.33 g/mol, XLogP of 4.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol is sourced from PubChem (CID 90790514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).