ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate

C12H9ClF3NO2 — CID 171029988

IUPACethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C12H9ClF3NO2/c1-2-19-11(18)4-7-3-8(13)5-10(9(7)6-17)12(14,15)16/h3,5H,2,4H2,1H3
InChIKeyRYMRUXFHGVLWPF-UHFFFAOYSA-N
MW291.66 g/mol
LogP3.34
Rot. Bonds3

About ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate

ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate (PubChem CID 171029988) has the molecular formula C12H9ClF3NO2 and a molecular weight of 291.66 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate
PubChem CID171029988
Molecular FormulaC12H9ClF3NO2
Molecular Weight291.66 g/mol
Exact Mass291.03
IUPAC Nameethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C12H9ClF3NO2/c1-2-19-11(18)4-7-3-8(13)5-10(9(7)6-17)12(14,15)16/h3,5H,2,4H2,1H3
InChIKeyRYMRUXFHGVLWPF-UHFFFAOYSA-N
XLogP3.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate (CID 171029988) is ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(Cl)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is RYMRUXFHGVLWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO2/c1-2-19-11(18)4-7-3-8(13)5-10(9(7)6-17)12(14,15)16/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate?
ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 291.66 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 171029988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).