(2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate

C16H10BrF2NO3 — CID 7729366

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H10BrF2NO3/c1-2-22-14-6-9(8-20)5-12(17)15(14)23-16(21)11-4-3-10(18)7-13(11)19/h3-7H,2H2,1H3
InChIKeyAINLIQIBSQFNOZ-UHFFFAOYSA-N
MW382.16 g/mol
LogP4.22
Rot. Bonds4

About (2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate

(2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate (PubChem CID 7729366) has the molecular formula C16H10BrF2NO3 and a molecular weight of 382.16 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate
PubChem CID7729366
Molecular FormulaC16H10BrF2NO3
Molecular Weight382.16 g/mol
Exact Mass380.98
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H10BrF2NO3/c1-2-22-14-6-9(8-20)5-12(17)15(14)23-16(21)11-4-3-10(18)7-13(11)19/h3-7H,2H2,1H3
InChIKeyAINLIQIBSQFNOZ-UHFFFAOYSA-N
XLogP4.22
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 54.22
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) 2,4-difluorobenzoate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate (CID 7729366) is (2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate is CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(F)cc1F.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate?
The InChIKey is AINLIQIBSQFNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2NO3/c1-2-22-14-6-9(8-20)5-12(17)15(14)23-16(21)11-4-3-10(18)7-13(11)19/h3-7H,2H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate?
(2-bromo-4-cyano-6-ethoxyphenyl) 2,4-difluorobenzoate has a molecular weight of 382.16 g/mol, XLogP of 4.22, 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) 2,4-difluorobenzoate is sourced from PubChem (CID 7729366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).