(2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate

C16H11BrFNO3 — CID 2681117

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11BrFNO3/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-8H,2H2,1H3
InChIKeyAGVJDQHDYNPDLD-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.08
Rot. Bonds4

About (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate

(2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate (PubChem CID 2681117) has the molecular formula C16H11BrFNO3 and a molecular weight of 364.17 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
PubChem CID2681117
Molecular FormulaC16H11BrFNO3
Molecular Weight364.17 g/mol
Exact Mass362.99
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11BrFNO3/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-8H,2H2,1H3
InChIKeyAGVJDQHDYNPDLD-UHFFFAOYSA-N
XLogP4.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate (CID 2681117) is (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate is CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(F)cc1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate?
The InChIKey is AGVJDQHDYNPDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO3/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-8H,2H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate?
(2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate has a molecular weight of 364.17 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate is sourced from PubChem (CID 2681117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).