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

C17H14F3NO3 — CID 91120832

IUPAC8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCC1=CC2CC1c1c2c(O)n(-c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C17H14F3NO3/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)10-2-4-11(5-3-10)24-17(18,19)20/h2-6,9,12,22-23H,7H2,1H3
InChIKeyWITMGQANNSXXMG-UHFFFAOYSA-N
MW337.30 g/mol
LogP4.32
Rot. Bonds2

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

8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91120832) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91120832
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCC1=CC2CC1c1c2c(O)n(-c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C17H14F3NO3/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)10-2-4-11(5-3-10)24-17(18,19)20/h2-6,9,12,22-23H,7H2,1H3
InChIKeyWITMGQANNSXXMG-UHFFFAOYSA-N
XLogP4.32
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
4-[3,5-Bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90786958
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
CID 90856034
1-(4-Hydroxyphenyl)-3-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pentyl]-4-methylpyrrole-2,5-diol
CID 90884519
4-[3-(Trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol
CID 90886486
(4S,7R)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-epoxyisoindole-1,3-diol
CID 90894382
[4-[1-[1-(4-Acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate
CID 90902556
4-(4-Fluoro-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909999
(1S,7R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90917925

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91120832) is 8-methyl-4-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CC1=CC2CC1c1c2c(O)n(-c2ccc(OC(F)(F)F)cc2)c1O.
What is the InChIKey of 8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is WITMGQANNSXXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)10-2-4-11(5-3-10)24-17(18,19)20/h2-6,9,12,22-23H,7H2,1H3.
What are the key properties of 8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 337.30 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91120832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).