ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate

C17H11BrClF2NO3 — CID 176697447

IUPACethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1c(Br)cccc1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C17H11BrClF2NO3/c1-2-24-16(23)17(20,21)15-13(18)4-3-5-14(15)25-12-7-10(9-22)6-11(19)8-12/h3-8H,2H2,1H3
InChIKeyMGVDVDBFYSFVSY-UHFFFAOYSA-N
MW430.63 g/mol
LogP5.42
Rot. Bonds5

About ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate

ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate (PubChem CID 176697447) has the molecular formula C17H11BrClF2NO3 and a molecular weight of 430.63 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate
PubChem CID176697447
Molecular FormulaC17H11BrClF2NO3
Molecular Weight430.63 g/mol
Exact Mass428.96
IUPAC Nameethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1c(Br)cccc1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C17H11BrClF2NO3/c1-2-24-16(23)17(20,21)15-13(18)4-3-5-14(15)25-12-7-10(9-22)6-11(19)8-12/h3-8H,2H2,1H3
InChIKeyMGVDVDBFYSFVSY-UHFFFAOYSA-N
XLogP5.42
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
CID 143122010
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate
CID 103566244
ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate
CID 121222972
3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
CID 86644944
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile
CID 103566387
3-bromo-5-(2-ethylphenoxy)benzonitrile
CID 102817958
3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile
CID 71214549
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate (CID 176697447) is ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1c(Br)cccc1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate?
The InChIKey is MGVDVDBFYSFVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF2NO3/c1-2-24-16(23)17(20,21)15-13(18)4-3-5-14(15)25-12-7-10(9-22)6-11(19)8-12/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate?
ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate has a molecular weight of 430.63 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 176697447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).