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

C21H12F4N2O2 — CID 135313448

IUPAC2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)cc2[nH]1
InChIInChI=1S/C21H12F4N2O2/c1-9-26-13-8-11(7-12(21(28)29)20(13)27-9)15-18(24)16(22)14(17(23)19(15)25)10-5-3-2-4-6-10/h2-8H,1H3,(H,26,27)(H,28,29)
InChIKeyHNOVWEWVRXDXCS-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.46
Rot. Bonds3

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

2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 135313448) has the molecular formula C21H12F4N2O2 and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID135313448
Molecular FormulaC21H12F4N2O2
Molecular Weight400.33 g/mol
Exact Mass400.08
IUPAC Name2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)cc2[nH]1
InChIInChI=1S/C21H12F4N2O2/c1-9-26-13-8-11(7-12(21(28)29)20(13)27-9)15-18(24)16(22)14(17(23)19(15)25)10-5-3-2-4-6-10/h2-8H,1H3,(H,26,27)(H,28,29)
InChIKeyHNOVWEWVRXDXCS-UHFFFAOYSA-N
XLogP5.46
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 135313448) is 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)cc2[nH]1.
What is the InChIKey of 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is HNOVWEWVRXDXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O2/c1-9-26-13-8-11(7-12(21(28)29)20(13)27-9)15-18(24)16(22)14(17(23)19(15)25)10-5-3-2-4-6-10/h2-8H,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid?
2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 400.33 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135313448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).