1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole

C21H13F3N4 — CID 58978587

IUPAC1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
SMILESFC(F)(F)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1
InChIInChI=1S/C21H13F3N4/c22-21(23,24)14-9-15(27-12-25-17-5-1-3-7-19(17)27)11-16(10-14)28-13-26-18-6-2-4-8-20(18)28/h1-13H
InChIKeyTUERQOKIJMNDNI-UHFFFAOYSA-N
MW378.36 g/mol
LogP5.38
Rot. Bonds2

About 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole

1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole (PubChem CID 58978587) has the molecular formula C21H13F3N4 and a molecular weight of 378.36 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
PubChem CID58978587
Molecular FormulaC21H13F3N4
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
SMILESFC(F)(F)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1
InChIInChI=1S/C21H13F3N4/c22-21(23,24)14-9-15(27-12-25-17-5-1-3-7-19(17)27)11-16(10-14)28-13-26-18-6-2-4-8-20(18)28/h1-13H
InChIKeyTUERQOKIJMNDNI-UHFFFAOYSA-N
XLogP5.38
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.36
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole?
The IUPAC name of 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole (CID 58978587) is 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole is FC(F)(F)c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole?
The InChIKey is TUERQOKIJMNDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4/c22-21(23,24)14-9-15(27-12-25-17-5-1-3-7-19(17)27)11-16(10-14)28-13-26-18-6-2-4-8-20(18)28/h1-13H.
What are the key properties of 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole?
1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole has a molecular weight of 378.36 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole is sourced from PubChem (CID 58978587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).