butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate

C16H16ClF4N3O4 — CID 70128215

IUPACbutyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCCCCOC(=O)n1c(C(F)(F)F)nc2c(Cl)cc(F)c(NC(=O)OCC)c21
InChIInChI=1S/C16H16ClF4N3O4/c1-3-5-6-28-15(26)24-12-10(22-13(24)16(19,20)21)8(17)7-9(18)11(12)23-14(25)27-4-2/h7H,3-6H2,1-2H3,(H,23,25)
InChIKeyZVKFQIGVGGDPDH-UHFFFAOYSA-N
MW425.77 g/mol
LogP5.20
Rot. Bonds5

About butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate

butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate (PubChem CID 70128215) has the molecular formula C16H16ClF4N3O4 and a molecular weight of 425.77 g/mol. Its IUPAC name is butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate
PubChem CID70128215
Molecular FormulaC16H16ClF4N3O4
Molecular Weight425.77 g/mol
Exact Mass425.08
IUPAC Namebutyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCCCCOC(=O)n1c(C(F)(F)F)nc2c(Cl)cc(F)c(NC(=O)OCC)c21
InChIInChI=1S/C16H16ClF4N3O4/c1-3-5-6-28-15(26)24-12-10(22-13(24)16(19,20)21)8(17)7-9(18)11(12)23-14(25)27-4-2/h7H,3-6H2,1-2H3,(H,23,25)
InChIKeyZVKFQIGVGGDPDH-UHFFFAOYSA-N
XLogP5.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate?
The IUPAC name of butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate (CID 70128215) is butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate?
The canonical SMILES for butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate is CCCCOC(=O)n1c(C(F)(F)F)nc2c(Cl)cc(F)c(NC(=O)OCC)c21.
What is the InChIKey of butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate?
The InChIKey is ZVKFQIGVGGDPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF4N3O4/c1-3-5-6-28-15(26)24-12-10(22-13(24)16(19,20)21)8(17)7-9(18)11(12)23-14(25)27-4-2/h7H,3-6H2,1-2H3,(H,23,25).
What are the key properties of butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate?
butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate has a molecular weight of 425.77 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 70128215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).