3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)

C44H44F7N3O5 — CID 161023266

IUPAC3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)
SMILESCC(=O)c1cccc(C)c1.CC1CC2CCN1CC2O.Cc1cc2ocnc2cc1C(F)(F)F.Cc1cc2ocnc2cc1C(F)(F)F.Cc1ccc2occ(F)c2c1
InChIInChI=1S/2C9H6F3NO.C9H7FO.C9H10O.C8H15NO/c2*1-5-2-8-7(13-4-14-8)3-6(5)9(10,11)12;1-6-2-3-9-7(4-6)8(10)5-11-9;1-7-4-3-5-9(6-7)8(2)10;1-6-4-7-2-3-9(6)5-8(7)10/h2*2-4H,1H3;2-5H,1H3;3-6H,1-2H3;6-8,10H,2-5H2,1H3
InChIKeyTYQPZXAYBRYQFI-UHFFFAOYSA-N
MW827.84 g/mol
LogP11.85
Rot. Bonds1

About 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)

3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole) (PubChem CID 161023266) has the molecular formula C44H44F7N3O5 and a molecular weight of 827.84 g/mol. Its IUPAC name is 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole).

Molecular Properties

Compound Name3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)
PubChem CID161023266
Molecular FormulaC44H44F7N3O5
Molecular Weight827.84 g/mol
Exact Mass827.32
IUPAC Name3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)
SMILESCC(=O)c1cccc(C)c1.CC1CC2CCN1CC2O.Cc1cc2ocnc2cc1C(F)(F)F.Cc1cc2ocnc2cc1C(F)(F)F.Cc1ccc2occ(F)c2c1
InChIInChI=1S/2C9H6F3NO.C9H7FO.C9H10O.C8H15NO/c2*1-5-2-8-7(13-4-14-8)3-6(5)9(10,11)12;1-6-2-3-9-7(4-6)8(10)5-11-9;1-7-4-3-5-9(6-7)8(2)10;1-6-4-7-2-3-9(6)5-8(7)10/h2*2-4H,1H3;2-5H,1H3;3-6H,1-2H3;6-8,10H,2-5H2,1H3
InChIKeyTYQPZXAYBRYQFI-UHFFFAOYSA-N
XLogP11.85
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.84
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)?
The IUPAC name of 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole) (CID 161023266) is 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole).
What is the SMILES notation for 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)?
The canonical SMILES for 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole) is CC(=O)c1cccc(C)c1.CC1CC2CCN1CC2O.Cc1cc2ocnc2cc1C(F)(F)F.Cc1cc2ocnc2cc1C(F)(F)F.Cc1ccc2occ(F)c2c1.
What is the InChIKey of 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)?
The InChIKey is TYQPZXAYBRYQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H6F3NO.C9H7FO.C9H10O.C8H15NO/c2*1-5-2-8-7(13-4-14-8)3-6(5)9(10,11)12;1-6-2-3-9-7(4-6)8(10)5-11-9;1-7-4-3-5-9(6-7)8(2)10;1-6-4-7-2-3-9(6)5-8(7)10/h2*2-4H,1H3;2-5H,1H3;3-6H,1-2H3;6-8,10H,2-5H2,1H3.
What are the key properties of 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole)?
3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole) has a molecular weight of 827.84 g/mol, XLogP of 11.85, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-1-benzofuran;6-methyl-1-azabicyclo[2.2.2]octan-3-ol;1-(3-methylphenyl)ethanone;bis(6-methyl-5-(trifluoromethyl)-1,3-benzoxazole) is sourced from PubChem (CID 161023266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).