ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate

C12H10ClF2NO3 — CID 134653100

IUPACethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC(F)F)c(Cl)c1C#N
InChIInChI=1S/C12H10ClF2NO3/c1-2-18-10(17)5-7-3-4-9(19-12(14)15)11(13)8(7)6-16/h3-4,12H,2,5H2,1H3
InChIKeyHZNYWAZEXMYOIR-UHFFFAOYSA-N
MW289.67 g/mol
LogP2.92
Rot. Bonds5

About ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate

ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate (PubChem CID 134653100) has the molecular formula C12H10ClF2NO3 and a molecular weight of 289.67 g/mol. Its IUPAC name is ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
PubChem CID134653100
Molecular FormulaC12H10ClF2NO3
Molecular Weight289.67 g/mol
Exact Mass289.03
IUPAC Nameethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC(F)F)c(Cl)c1C#N
InChIInChI=1S/C12H10ClF2NO3/c1-2-18-10(17)5-7-3-4-9(19-12(14)15)11(13)8(7)6-16/h3-4,12H,2,5H2,1H3
InChIKeyHZNYWAZEXMYOIR-UHFFFAOYSA-N
XLogP2.92
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[2-chloro-3-(difluoromethoxy)phenyl]acetate
CID 171028407
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
CID 134653910
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate (CID 134653100) is ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate is CCOC(=O)Cc1ccc(OC(F)F)c(Cl)c1C#N.
What is the InChIKey of ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate?
The InChIKey is HZNYWAZEXMYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO3/c1-2-18-10(17)5-7-3-4-9(19-12(14)15)11(13)8(7)6-16/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate?
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate has a molecular weight of 289.67 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134653100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).