[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate

C17H11F4N3O3 — CID 23860103

IUPAC[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2nc[nH]c2c1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H11F4N3O3/c1-7(16(25)24-15-13(20)9(18)5-10(19)14(15)21)27-17(26)8-2-3-11-12(4-8)23-6-22-11/h2-7H,1H3,(H,22,23)(H,24,25)
InChIKeyHFIXLIREYWIMTJ-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.30
Rot. Bonds4

About [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate

[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate (PubChem CID 23860103) has the molecular formula C17H11F4N3O3 and a molecular weight of 381.29 g/mol. Its IUPAC name is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate
PubChem CID23860103
Molecular FormulaC17H11F4N3O3
Molecular Weight381.29 g/mol
Exact Mass381.07
IUPAC Name[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2nc[nH]c2c1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H11F4N3O3/c1-7(16(25)24-15-13(20)9(18)5-10(19)14(15)21)27-17(26)8-2-3-11-12(4-8)23-6-22-11/h2-7H,1H3,(H,22,23)(H,24,25)
InChIKeyHFIXLIREYWIMTJ-UHFFFAOYSA-N
XLogP3.30
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943852
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943851
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23943878
[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23802912
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 25038089
[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943969
1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate
CID 67011476
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890043
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23745074
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676973

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate (CID 23860103) is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate is CC(OC(=O)c1ccc2nc[nH]c2c1)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate?
The InChIKey is HFIXLIREYWIMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3/c1-7(16(25)24-15-13(20)9(18)5-10(19)14(15)21)27-17(26)8-2-3-11-12(4-8)23-6-22-11/h2-7H,1H3,(H,22,23)(H,24,25).
What are the key properties of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate?
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate has a molecular weight of 381.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23860103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).