ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate

C13H12F3NO2 — CID 134632215

IUPACethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(C)cc1C#N
InChIInChI=1S/C13H12F3NO2/c1-3-19-12(18)6-9-5-11(13(14,15)16)8(2)4-10(9)7-17/h4-5H,3,6H2,1-2H3
InChIKeyAUUVBTXYUBJTKB-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.99
Rot. Bonds3

About ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate

ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate (PubChem CID 134632215) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
PubChem CID134632215
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Nameethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(C)cc1C#N
InChIInChI=1S/C13H12F3NO2/c1-3-19-12(18)6-9-5-11(13(14,15)16)8(2)4-10(9)7-17/h4-5H,3,6H2,1-2H3
InChIKeyAUUVBTXYUBJTKB-UHFFFAOYSA-N
XLogP2.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
CID 134614366
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024632
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate (CID 134632215) is ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)c(C)cc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is AUUVBTXYUBJTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-3-19-12(18)6-9-5-11(13(14,15)16)8(2)4-10(9)7-17/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 271.24 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134632215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).