ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate

C12H10ClF2NO3 — CID 134653089

IUPACethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C12H10ClF2NO3/c1-2-18-10(17)5-8-9(19-12(14)15)4-3-7(6-16)11(8)13/h3-4,12H,2,5H2,1H3
InChIKeyMOXPQFSXCPQIHF-UHFFFAOYSA-N
MW289.67 g/mol
LogP2.92
Rot. Bonds5

About ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate

ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate (PubChem CID 134653089) has the molecular formula C12H10ClF2NO3 and a molecular weight of 289.67 g/mol. Its IUPAC name is ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
PubChem CID134653089
Molecular FormulaC12H10ClF2NO3
Molecular Weight289.67 g/mol
Exact Mass289.03
IUPAC Nameethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C12H10ClF2NO3/c1-2-18-10(17)5-8-9(19-12(14)15)4-3-7(6-16)11(8)13/h3-4,12H,2,5H2,1H3
InChIKeyMOXPQFSXCPQIHF-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-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787
ethyl 2-[2-(chloromethyl)-6-(difluoromethoxy)-3-methylphenyl]acetate
CID 171019073
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate (CID 134653089) is ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(OC(F)F)ccc(C#N)c1Cl.
What is the InChIKey of ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate?
The InChIKey is MOXPQFSXCPQIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO3/c1-2-18-10(17)5-8-9(19-12(14)15)4-3-7(6-16)11(8)13/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate?
ethyl 2-[2-chloro-3-cyano-6-(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-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134653089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).