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

C12H9ClF3NO3 — CID 134653354

IUPACethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(OC(F)(F)F)c1C#N
InChIInChI=1S/C12H9ClF3NO3/c1-2-19-10(18)5-7-3-4-9(13)11(8(7)6-17)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyKAXVAFINZDVIDA-UHFFFAOYSA-N
MW307.66 g/mol
LogP3.22
Rot. Bonds4

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

ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate (PubChem CID 134653354) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
PubChem CID134653354
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Nameethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(OC(F)(F)F)c1C#N
InChIInChI=1S/C12H9ClF3NO3/c1-2-19-10(18)5-7-3-4-9(13)11(8(7)6-17)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyKAXVAFINZDVIDA-UHFFFAOYSA-N
XLogP3.22
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-bromo-2-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652711
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
CID 134653348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate (CID 134653354) is ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1ccc(Cl)c(OC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate?
The InChIKey is KAXVAFINZDVIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c1-2-19-10(18)5-7-3-4-9(13)11(8(7)6-17)20-12(14,15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate has a molecular weight of 307.66 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134653354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).