ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate

C16H13F2N3O2 — CID 82563145

IUPACethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3c(F)cccc3F)[nH]c2c1
InChIInChI=1S/C16H13F2N3O2/c1-2-23-15(22)9-6-7-12-13(8-9)20-16(19-12)21-14-10(17)4-3-5-11(14)18/h3-8H,2H2,1H3,(H2,19,20,21)
InChIKeyRWEXFWGTHNWJTR-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.76
Rot. Bonds4

About ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate

ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate (PubChem CID 82563145) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
PubChem CID82563145
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Nameethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3c(F)cccc3F)[nH]c2c1
InChIInChI=1S/C16H13F2N3O2/c1-2-23-15(22)9-6-7-12-13(8-9)20-16(19-12)21-14-10(17)4-3-5-11(14)18/h3-8H,2H2,1H3,(H2,19,20,21)
InChIKeyRWEXFWGTHNWJTR-UHFFFAOYSA-N
XLogP3.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylate
CID 82564622
ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
CID 82564599
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(2,6-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate (CID 82563145) is ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(Nc3c(F)cccc3F)[nH]c2c1.
What is the InChIKey of ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate?
The InChIKey is RWEXFWGTHNWJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c1-2-23-15(22)9-6-7-12-13(8-9)20-16(19-12)21-14-10(17)4-3-5-11(14)18/h3-8H,2H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate?
ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 82563145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).