1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid

C22H14F4N2O2 — CID 58073752

IUPAC1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)n(C)c2c1
InChIInChI=1S/C22H14F4N2O2/c1-10-8-12(22(29)30)20-13(9-10)28(2)21(27-20)15-18(25)16(23)14(17(24)19(15)26)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,29,30)
InChIKeyQTKKKBKUZVXQLJ-UHFFFAOYSA-N
MW414.36 g/mol
LogP5.47
Rot. Bonds3

About 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid

1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid (PubChem CID 58073752) has the molecular formula C22H14F4N2O2 and a molecular weight of 414.36 g/mol. Its IUPAC name is 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid
PubChem CID58073752
Molecular FormulaC22H14F4N2O2
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC Name1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)n(C)c2c1
InChIInChI=1S/C22H14F4N2O2/c1-10-8-12(22(29)30)20-13(9-10)28(2)21(27-20)15-18(25)16(23)14(17(24)19(15)26)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,29,30)
InChIKeyQTKKKBKUZVXQLJ-UHFFFAOYSA-N
XLogP5.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid (CID 58073752) is 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)n(C)c2c1.
What is the InChIKey of 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid?
The InChIKey is QTKKKBKUZVXQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O2/c1-10-8-12(22(29)30)20-13(9-10)28(2)21(27-20)15-18(25)16(23)14(17(24)19(15)26)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,29,30).
What are the key properties of 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid?
1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid has a molecular weight of 414.36 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).