ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate

C11H9ClFNO2 — CID 134655085

IUPACethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
SMILESCCOC(=O)Cc1cc(Cl)c(F)c(C#N)c1
InChIInChI=1S/C11H9ClFNO2/c1-2-16-10(15)5-7-3-8(6-14)11(13)9(12)4-7/h3-4H,2,5H2,1H3
InChIKeySKWQIIUDFZKMGX-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.46
Rot. Bonds3

About ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate

ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate (PubChem CID 134655085) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
PubChem CID134655085
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Nameethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
SMILESCCOC(=O)Cc1cc(Cl)c(F)c(C#N)c1
InChIInChI=1S/C11H9ClFNO2/c1-2-16-10(15)5-7-3-8(6-14)11(13)9(12)4-7/h3-4H,2,5H2,1H3
InChIKeySKWQIIUDFZKMGX-UHFFFAOYSA-N
XLogP2.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 134653977
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate
CID 134632963
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 2-(3-chloro-5-fluoro-4-formylphenyl)acetate
CID 171005609
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
CID 134652257
ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate
CID 134654764
ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate (CID 134655085) is ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate is CCOC(=O)Cc1cc(Cl)c(F)c(C#N)c1.
What is the InChIKey of ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate?
The InChIKey is SKWQIIUDFZKMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-2-16-10(15)5-7-3-8(6-14)11(13)9(12)4-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate?
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate has a molecular weight of 241.65 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate is sourced from PubChem (CID 134655085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).