(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate

C16H10BrF2NO3 — CID 8698909

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H10BrF2NO3/c1-2-22-14-4-9(8-20)3-13(17)15(14)23-16(21)10-5-11(18)7-12(19)6-10/h3-7H,2H2,1H3
InChIKeyTUNXJEFSZFFLQL-UHFFFAOYSA-N
MW382.16 g/mol
LogP4.22
Rot. Bonds4

About (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate

(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate (PubChem CID 8698909) has the molecular formula C16H10BrF2NO3 and a molecular weight of 382.16 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
PubChem CID8698909
Molecular FormulaC16H10BrF2NO3
Molecular Weight382.16 g/mol
Exact Mass380.98
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H10BrF2NO3/c1-2-22-14-4-9(8-20)3-13(17)15(14)23-16(21)10-5-11(18)7-12(19)6-10/h3-7H,2H2,1H3
InChIKeyTUNXJEFSZFFLQL-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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Related Compounds

(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55395363
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate
CID 26943688
(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55332788
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 18274010
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 18285109
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 55510977

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate (CID 8698909) is (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate is CCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate?
The InChIKey is TUNXJEFSZFFLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2NO3/c1-2-22-14-4-9(8-20)3-13(17)15(14)23-16(21)10-5-11(18)7-12(19)6-10/h3-7H,2H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate?
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-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) 3,5-difluorobenzoate is sourced from PubChem (CID 8698909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).