5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

C12H6F6N2O3 — CID 164747509

IUPAC5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)n1cnc2ccccc21
InChIInChI=1S/C12H6F6N2O3/c13-10(14,12(17,18)11(15,16)9(22)23)8(21)20-5-19-6-3-1-2-4-7(6)20/h1-5H,(H,22,23)
InChIKeyHMXPDDKNJLKKLH-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.67
Rot. Bonds4

About 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (PubChem CID 164747509) has the molecular formula C12H6F6N2O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
PubChem CID164747509
Molecular FormulaC12H6F6N2O3
Molecular Weight340.18 g/mol
Exact Mass340.03
IUPAC Name5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)n1cnc2ccccc21
InChIInChI=1S/C12H6F6N2O3/c13-10(14,12(17,18)11(15,16)9(22)23)8(21)20-5-19-6-3-1-2-4-7(6)20/h1-5H,(H,22,23)
InChIKeyHMXPDDKNJLKKLH-UHFFFAOYSA-N
XLogP2.67
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 13125705
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CID 3845970
2-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 82235137
N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
CID 156708262
1-(benzimidazol-1-yl)-3-phenylpropan-1-one
CID 4630006
benzimidazol-1-yl(indazol-1-yl)methanone
CID 67255465
1-(benzimidazol-1-yl)-2-(methylamino)ethanone
CID 110460341
bromomethyl benzimidazole-1-carboxylate
CID 135347541
benzimidazol-1-yl-(4-methylphenyl)methanone
CID 710618
1-(benzimidazol-1-yl)-2,3-diphenylprop-2-en-1-one
CID 4667462
N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide
CID 2830734
1-hydroxybenzimidazole;hydrate
CID 22048229

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The IUPAC name of 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (CID 164747509) is 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The canonical SMILES for 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)n1cnc2ccccc21.
What is the InChIKey of 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The InChIKey is HMXPDDKNJLKKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O3/c13-10(14,12(17,18)11(15,16)9(22)23)8(21)20-5-19-6-3-1-2-4-7(6)20/h1-5H,(H,22,23).
What are the key properties of 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid has a molecular weight of 340.18 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is sourced from PubChem (CID 164747509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).