ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate

C11H8BrF2NO2 — CID 134650269

IUPACethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(C(F)F)c1Br
InChIInChI=1S/C11H8BrF2NO2/c1-2-17-11(16)7-4-3-6(5-15)8(9(7)12)10(13)14/h3-4,10H,2H2,1H3
InChIKeyVBKQHDASTFRDJA-UHFFFAOYSA-N
MW304.09 g/mol
LogP3.44
Rot. Bonds3

About ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate

ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate (PubChem CID 134650269) has the molecular formula C11H8BrF2NO2 and a molecular weight of 304.09 g/mol. Its IUPAC name is ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
PubChem CID134650269
Molecular FormulaC11H8BrF2NO2
Molecular Weight304.09 g/mol
Exact Mass302.97
IUPAC Nameethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(C(F)F)c1Br
InChIInChI=1S/C11H8BrF2NO2/c1-2-17-11(16)7-4-3-6(5-15)8(9(7)12)10(13)14/h3-4,10H,2H2,1H3
InChIKeyVBKQHDASTFRDJA-UHFFFAOYSA-N
XLogP3.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 2-[2-bromo-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 146675902
ethyl 3-bromo-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134668069
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
CID 134642286
ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
CID 134651554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate?
The IUPAC name of ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate (CID 134650269) is ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate is CCOC(=O)c1ccc(C#N)c(C(F)F)c1Br.
What is the InChIKey of ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate?
The InChIKey is VBKQHDASTFRDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO2/c1-2-17-11(16)7-4-3-6(5-15)8(9(7)12)10(13)14/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate?
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate has a molecular weight of 304.09 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate is sourced from PubChem (CID 134650269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).