1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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)

C66H69F7N6O8 — CID 158650968

IUPAC1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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)
SMILESCC(=O)c1cccc(C)c1.CC1CC2CCN1CC2O.CCOC(=O)Nc1coc2ccc(C)cc12.CCn1cnc2ccc(C)cc21.Cc1cc2ocnc2cc1C(F)(F)F.Cc1cc2ocnc2cc1C(F)(F)F.Cc1ccc2occ(F)c2c1
InChIInChI=1S/C12H13NO3.C10H12N2.2C9H6F3NO.C9H7FO.C9H10O.C8H15NO/c1-3-15-12(14)13-10-7-16-11-5-4-8(2)6-9(10)11;1-3-12-7-11-9-5-4-8(2)6-10(9)12;2*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/h4-7H,3H2,1-2H3,(H,13,14);4-7H,3H2,1-2H3;2*2-4H,1H3;2-5H,1H3;3-6H,1-2H3;6-8,10H,2-5H2,1H3
InChIKeyIBNXTKIPOCOVQZ-UHFFFAOYSA-N
MW1207.30 g/mol
LogP17.52
Rot. Bonds4

About 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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)

1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 158650968) has the molecular formula C66H69F7N6O8 and a molecular weight of 1207.30 g/mol. Its IUPAC name is 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 Name1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 CID158650968
Molecular FormulaC66H69F7N6O8
Molecular Weight1207.30 g/mol
Exact Mass1206.51
IUPAC Name1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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)
SMILESCC(=O)c1cccc(C)c1.CC1CC2CCN1CC2O.CCOC(=O)Nc1coc2ccc(C)cc12.CCn1cnc2ccc(C)cc21.Cc1cc2ocnc2cc1C(F)(F)F.Cc1cc2ocnc2cc1C(F)(F)F.Cc1ccc2occ(F)c2c1
InChIInChI=1S/C12H13NO3.C10H12N2.2C9H6F3NO.C9H7FO.C9H10O.C8H15NO/c1-3-15-12(14)13-10-7-16-11-5-4-8(2)6-9(10)11;1-3-12-7-11-9-5-4-8(2)6-10(9)12;2*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/h4-7H,3H2,1-2H3,(H,13,14);4-7H,3H2,1-2H3;2*2-4H,1H3;2-5H,1H3;3-6H,1-2H3;6-8,10H,2-5H2,1H3
InChIKeyIBNXTKIPOCOVQZ-UHFFFAOYSA-N
XLogP17.52
TPSA175.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.30
LogP ≤ 517.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 158650968) is 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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.CCOC(=O)Nc1coc2ccc(C)cc12.CCn1cnc2ccc(C)cc21.Cc1cc2ocnc2cc1C(F)(F)F.Cc1cc2ocnc2cc1C(F)(F)F.Cc1ccc2occ(F)c2c1.
What is the InChIKey of 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 IBNXTKIPOCOVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C10H12N2.2C9H6F3NO.C9H7FO.C9H10O.C8H15NO/c1-3-15-12(14)13-10-7-16-11-5-4-8(2)6-9(10)11;1-3-12-7-11-9-5-4-8(2)6-10(9)12;2*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/h4-7H,3H2,1-2H3,(H,13,14);4-7H,3H2,1-2H3;2*2-4H,1H3;2-5H,1H3;3-6H,1-2H3;6-8,10H,2-5H2,1H3.
What are the key properties of 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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)?
1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 1207.30 g/mol, XLogP of 17.52, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methylbenzimidazole;ethyl N-(5-methyl-1-benzofuran-3-yl)carbamate;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 158650968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).