8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C17H14F3NO2 — CID 91398841

IUPAC8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCC1=CC2CC1c1c2c(O)n(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C17H14F3NO2/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)11-4-2-10(3-5-11)17(18,19)20/h2-6,9,12,22-23H,7H2,1H3
InChIKeyJGYIDDAFGXGVJD-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.44
Rot. Bonds1

About 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91398841) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91398841
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCC1=CC2CC1c1c2c(O)n(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C17H14F3NO2/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)11-4-2-10(3-5-11)17(18,19)20/h2-6,9,12,22-23H,7H2,1H3
InChIKeyJGYIDDAFGXGVJD-UHFFFAOYSA-N
XLogP4.44
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.44
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
2-[3,5-Bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 54026611
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
2-[3,5-Bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54495389
(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266
4-[3-(Trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 90696552
7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 90719175
(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90720303

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91398841) is 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CC1=CC2CC1c1c2c(O)n(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is JGYIDDAFGXGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)11-4-2-10(3-5-11)17(18,19)20/h2-6,9,12,22-23H,7H2,1H3.
What are the key properties of 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 321.30 g/mol, XLogP of 4.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91398841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).