[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

C17H13F2N3O3 — CID 3915292

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2N3O3/c18-12-6-5-11(7-13(12)19)21-16(23)9-25-17(24)8-22-10-20-14-3-1-2-4-15(14)22/h1-7,10H,8-9H2,(H,21,23)
InChIKeyILCQFVURQRXKRL-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.50
Rot. Bonds5

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 3915292) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID3915292
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2N3O3/c18-12-6-5-11(7-13(12)19)21-16(23)9-25-17(24)8-22-10-20-14-3-1-2-4-15(14)22/h1-7,10H,8-9H2,(H,21,23)
InChIKeyILCQFVURQRXKRL-UHFFFAOYSA-N
XLogP2.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzimidazol-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 3578169
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995448
[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 4257908
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2408717
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3919507
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2395671
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 4829933
[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2466704
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 5035462
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 23911692
2-(benzimidazol-1-yl)-N-[3-(methylamino)phenyl]acetamide
CID 70918719
2-(benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 744841

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (CID 3915292) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is ILCQFVURQRXKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c18-12-6-5-11(7-13(12)19)21-16(23)9-25-17(24)8-22-10-20-14-3-1-2-4-15(14)22/h1-7,10H,8-9H2,(H,21,23).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 345.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 3915292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).