1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone

C36H32F8N4O2 — CID 167617368

About 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone

1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone (PubChem CID 167617368) has the molecular formula C36H32F8N4O2 and a molecular weight of 704.66 g/mol. Its IUPAC name is 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone
• PubChem CID: 167617368
• Molecular Formula: C36H32F8N4O2
• Molecular Weight: 704.66 g/mol
• Exact Mass: 704.24
• IUPAC Name: 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone
• SMILES: CCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C)cc21.CCn1cnc2ccc(C)cc21.O=C(c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F4N2O.C10H12N2.C8H4F4O/c1-3-24-15-10-11(2)4-9-14(15)23-16(24)17(25,18(20,21)22)12-5-7-13(19)8-6-12;1-3-12-7-11-9-5-4-8(2)6-10(9)12;9-6-3-1-5(2-4-6)7(13)8(10,11)12/h4-10,25H,3H2,1-2H3;4-7H,3H2,1-2H3;1-4H
• InChIKey: LXZPIHUAAWLEOL-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.66
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone?

The IUPAC name of 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone (CID 167617368) is 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone is CCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C)cc21.CCn1cnc2ccc(C)cc21.O=C(c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone?

The InChIKey is LXZPIHUAAWLEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O.C10H12N2.C8H4F4O/c1-3-24-15-10-11(2)4-9-14(15)23-16(24)17(25,18(20,21)22)12-5-7-13(19)8-6-12;1-3-12-7-11-9-5-4-8(2)6-10(9)12;9-6-3-1-5(2-4-6)7(13)8(10,11)12/h4-10,25H,3H2,1-2H3;4-7H,3H2,1-2H3;1-4H.

What are the key properties of 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone?

1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone has a molecular weight of 704.66 g/mol, XLogP of 9.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-methylbenzimidazole;1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol;2,2,2-trifluoro-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 167617368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).