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

C12H9ClF3NO3 — CID 134653312

IUPACethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C12H9ClF3NO3/c1-2-19-10(18)5-8-9(20-12(14,15)16)4-3-7(6-17)11(8)13/h3-4H,2,5H2,1H3
InChIKeyQYLBEEVRVKKDAI-UHFFFAOYSA-N
MW307.66 g/mol
LogP3.22
Rot. Bonds4

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

ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate (PubChem CID 134653312) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
PubChem CID134653312
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Nameethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C12H9ClF3NO3/c1-2-19-10(18)5-8-9(20-12(14,15)16)4-3-7(6-17)11(8)13/h3-4H,2,5H2,1H3
InChIKeyQYLBEEVRVKKDAI-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-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
ethyl 2-[2-chloro-6-(trifluoromethoxy)phenyl]acetate
CID 134632056
ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652064
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-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate (CID 134653312) is ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(OC(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate?
The InChIKey is QYLBEEVRVKKDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c1-2-19-10(18)5-8-9(20-12(14,15)16)4-3-7(6-17)11(8)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[2-chloro-3-cyano-6-(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-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134653312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).