ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate

C12H10F3NO3 — CID 134653797

IUPACethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)c(C#N)cc1F
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)5-7-4-10(19-12(14)15)8(6-16)3-9(7)13/h3-4,12H,2,5H2,1H3
InChIKeyJBHVFQVMDQEVRN-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.40
Rot. Bonds5

About ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate

ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate (PubChem CID 134653797) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
PubChem CID134653797
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)c(C#N)cc1F
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)5-7-4-10(19-12(14)15)8(6-16)3-9(7)13/h3-4,12H,2,5H2,1H3
InChIKeyJBHVFQVMDQEVRN-UHFFFAOYSA-N
XLogP2.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-[4-chloro-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171004298
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595
ethyl 2-(5-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134655699
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate (CID 134653797) is ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate is CCOC(=O)Cc1cc(OC(F)F)c(C#N)cc1F.
What is the InChIKey of ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate?
The InChIKey is JBHVFQVMDQEVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-18-11(17)5-7-4-10(19-12(14)15)8(6-16)3-9(7)13/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate?
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate has a molecular weight of 273.21 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate is sourced from PubChem (CID 134653797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).