pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate

C16H19F3N2O4S — CID 70153063

IUPACpentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate
SMILESCCCCCOC(=O)c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2n1CC
InChIInChI=1S/C16H19F3N2O4S/c1-3-5-6-9-25-15(22)14-20-12-10-11(26(23,24)16(17,18)19)7-8-13(12)21(14)4-2/h7-8,10H,3-6,9H2,1-2H3
InChIKeyRZHQFQHREQCVKQ-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.70
Rot. Bonds7

About pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate

pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate (PubChem CID 70153063) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate
PubChem CID70153063
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Namepentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate
SMILESCCCCCOC(=O)c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2n1CC
InChIInChI=1S/C16H19F3N2O4S/c1-3-5-6-9-25-15(22)14-20-12-10-11(26(23,24)16(17,18)19)7-8-13(12)21(14)4-2/h7-8,10H,3-6,9H2,1-2H3
InChIKeyRZHQFQHREQCVKQ-UHFFFAOYSA-N
XLogP3.70
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate?
The IUPAC name of pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate (CID 70153063) is pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate.
What is the SMILES notation for pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate?
The canonical SMILES for pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate is CCCCCOC(=O)c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2n1CC.
What is the InChIKey of pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate?
The InChIKey is RZHQFQHREQCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-3-5-6-9-25-15(22)14-20-12-10-11(26(23,24)16(17,18)19)7-8-13(12)21(14)4-2/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate?
pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole-2-carboxylate is sourced from PubChem (CID 70153063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).