(2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate

C15H8F5N3O2 — CID 141308086

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C15H8F5N3O2/c1-2-23-8-4-3-6(5-7(8)21-22-23)15(24)25-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,2H2,1H3
InChIKeyLEICQTDSTQWJBA-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.37
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate (PubChem CID 141308086) has the molecular formula C15H8F5N3O2 and a molecular weight of 357.24 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate
PubChem CID141308086
Molecular FormulaC15H8F5N3O2
Molecular Weight357.24 g/mol
Exact Mass357.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C15H8F5N3O2/c1-2-23-8-4-3-6(5-7(8)21-22-23)15(24)25-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,2H2,1H3
InChIKeyLEICQTDSTQWJBA-UHFFFAOYSA-N
XLogP3.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate (CID 141308086) is (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is LEICQTDSTQWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5N3O2/c1-2-23-8-4-3-6(5-7(8)21-22-23)15(24)25-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,2H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 357.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 141308086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).