ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate

C13H14FNO2 — CID 134654764

IUPACethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate
SMILESCCOC(=O)Cc1c(F)cc(CC)cc1C#N
InChIInChI=1S/C13H14FNO2/c1-3-9-5-10(8-15)11(12(14)6-9)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeySWBUZPNLLILFOS-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate

ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate (PubChem CID 134654764) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate
PubChem CID134654764
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Nameethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate
SMILESCCOC(=O)Cc1c(F)cc(CC)cc1C#N
InChIInChI=1S/C13H14FNO2/c1-3-9-5-10(8-15)11(12(14)6-9)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeySWBUZPNLLILFOS-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-cyano-6-fluoro-4-methylphenyl)acetate
CID 134632248
ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
ethyl 2-(3-cyano-5-ethyl-2-hydroxyphenyl)acetate
CID 134614627
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
CID 134614895
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029
ethyl 2-[4-(bromomethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134652998
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate (CID 134654764) is ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate is CCOC(=O)Cc1c(F)cc(CC)cc1C#N.
What is the InChIKey of ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate?
The InChIKey is SWBUZPNLLILFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-3-9-5-10(8-15)11(12(14)6-9)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate?
ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate has a molecular weight of 235.26 g/mol, XLogP of 2.37, 4 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-ethyl-6-fluorophenyl)acetate is sourced from PubChem (CID 134654764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).