ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate

C13H10F5NO2 — CID 134653687

IUPACethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(C(F)F)c1C(F)(F)F
InChIInChI=1S/C13H10F5NO2/c1-2-21-10(20)5-9-7(6-19)3-4-8(12(14)15)11(9)13(16,17)18/h3-4,12H,2,5H2,1H3
InChIKeyFWSCBRPJTFQPDA-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.62
Rot. Bonds4

About ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate

ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate (PubChem CID 134653687) has the molecular formula C13H10F5NO2 and a molecular weight of 307.22 g/mol. Its IUPAC name is ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
PubChem CID134653687
Molecular FormulaC13H10F5NO2
Molecular Weight307.22 g/mol
Exact Mass307.06
IUPAC Nameethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(C(F)F)c1C(F)(F)F
InChIInChI=1S/C13H10F5NO2/c1-2-21-10(20)5-9-7(6-19)3-4-8(12(14)15)11(9)13(16,17)18/h3-4,12H,2,5H2,1H3
InChIKeyFWSCBRPJTFQPDA-UHFFFAOYSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
CID 134653466
ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate
CID 134655075
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[3-cyano-2-(difluoromethyl)-6-hydroxyphenyl]acetate
CID 134654452
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate (CID 134653687) is ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1c(C#N)ccc(C(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is FWSCBRPJTFQPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO2/c1-2-21-10(20)5-9-7(6-19)3-4-8(12(14)15)11(9)13(16,17)18/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 307.22 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134653687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).