ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate

C11H8BrF2NO3 — CID 83146122

IUPACethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C11H8BrF2NO3/c1-2-17-10(16)11(13,14)18-9-4-3-8(12)5-7(9)6-15/h3-5H,2H2,1H3
InChIKeyLPZFKDJVSYABIJ-UHFFFAOYSA-N
MW320.09 g/mol
LogP2.86
Rot. Bonds4

About ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate

ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate (PubChem CID 83146122) has the molecular formula C11H8BrF2NO3 and a molecular weight of 320.09 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate
PubChem CID83146122
Molecular FormulaC11H8BrF2NO3
Molecular Weight320.09 g/mol
Exact Mass318.97
IUPAC Nameethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C11H8BrF2NO3/c1-2-17-10(16)11(13,14)18-9-4-3-8(12)5-7(9)6-15/h3-5H,2H2,1H3
InChIKeyLPZFKDJVSYABIJ-UHFFFAOYSA-N
XLogP2.86
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 114891006
(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
CID 90986250
ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate
CID 103566244
ethyl 2-(2-chloro-4-nitrophenoxy)-2,2-difluoroacetate
CID 66453060
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
ethyl 2,2-difluoro-2-(2-fluoro-4-formylphenoxy)acetate
CID 107685215
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate (CID 83146122) is ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1ccc(Br)cc1C#N.
What is the InChIKey of ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate?
The InChIKey is LPZFKDJVSYABIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO3/c1-2-17-10(16)11(13,14)18-9-4-3-8(12)5-7(9)6-15/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate?
ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate has a molecular weight of 320.09 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate is sourced from PubChem (CID 83146122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).