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

C12H10F3NO2 — CID 134654120

IUPACethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H10F3NO2/c1-2-18-11(17)6-8-3-4-10(12(13,14)15)9(5-8)7-16/h3-5H,2,6H2,1H3
InChIKeyLWYLNSWXNZKDEH-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.68
Rot. Bonds3

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

ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate (PubChem CID 134654120) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
PubChem CID134654120
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Nameethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H10F3NO2/c1-2-18-11(17)6-8-3-4-10(12(13,14)15)9(5-8)7-16/h3-5H,2,6H2,1H3
InChIKeyLWYLNSWXNZKDEH-UHFFFAOYSA-N
XLogP2.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654694
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-[4-(bromomethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134652998
ethyl 2-(3-cyano-4-propanoylphenyl)acetate
CID 134654095
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate
CID 134655605
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate (CID 134654120) is ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is LWYLNSWXNZKDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-2-18-11(17)6-8-3-4-10(12(13,14)15)9(5-8)7-16/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 257.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134654120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).