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

C18H18F3NO2 — CID 90694266

IUPAC(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
SMILESC[C@@H]1C[C@H]2CC[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H18F3NO2/c1-9-7-10-5-6-13(9)15-14(10)16(23)22(17(15)24)12-4-2-3-11(8-12)18(19,20)21/h2-4,8-10,13,23-24H,5-7H2,1H3/t9-,10-,13+/m1/s1
InChIKeyWRUMKBFVCRQSBA-BREBYQMCSA-N
MW337.34 g/mol
LogP4.91
Rot. Bonds1

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

(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol (PubChem CID 90694266) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is (1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
PubChem CID90694266
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
SMILESC[C@@H]1C[C@H]2CC[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H18F3NO2/c1-9-7-10-5-6-13(9)15-14(10)16(23)22(17(15)24)12-4-2-3-11(8-12)18(19,20)21/h2-4,8-10,13,23-24H,5-7H2,1H3/t9-,10-,13+/m1/s1
InChIKeyWRUMKBFVCRQSBA-BREBYQMCSA-N
XLogP4.91
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
17-(2,3,4,5,6-Pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123242163
17-(3,5-Difluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123298077
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
17-(2,4,6-Trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123627757
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
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

Frequently Asked Questions

What is the IUPAC name of (1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The IUPAC name of (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) is (1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol is C[C@@H]1C[C@H]2CC[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of (1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The InChIKey is WRUMKBFVCRQSBA-BREBYQMCSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-9-7-10-5-6-13(9)15-14(10)16(23)22(17(15)24)12-4-2-3-11(8-12)18(19,20)21/h2-4,8-10,13,23-24H,5-7H2,1H3/t9-,10-,13+/m1/s1.
What are the key properties of (1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol has a molecular weight of 337.34 g/mol, XLogP of 4.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol is sourced from PubChem (CID 90694266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).