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

C11H9ClFNO2 — CID 134653093

IUPACethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
SMILESCCOC(=O)Cc1cc(F)cc(Cl)c1C#N
InChIInChI=1S/C11H9ClFNO2/c1-2-16-11(15)4-7-3-8(13)5-10(12)9(7)6-14/h3,5H,2,4H2,1H3
InChIKeyHMQZHGXXVXQSHW-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.46
Rot. Bonds3

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

ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate (PubChem CID 134653093) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
PubChem CID134653093
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Nameethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
SMILESCCOC(=O)Cc1cc(F)cc(Cl)c1C#N
InChIInChI=1S/C11H9ClFNO2/c1-2-16-11(15)4-7-3-8(13)5-10(12)9(7)6-14/h3,5H,2,4H2,1H3
InChIKeyHMQZHGXXVXQSHW-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-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
CID 134655085
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
2-(bromomethyl)-6-chloro-4-fluorobenzonitrile
CID 147490286
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate (CID 134653093) is ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate is CCOC(=O)Cc1cc(F)cc(Cl)c1C#N.
What is the InChIKey of ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate?
The InChIKey is HMQZHGXXVXQSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-2-16-11(15)4-7-3-8(13)5-10(12)9(7)6-14/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate?
ethyl 2-(3-chloro-2-cyano-5-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-2-cyano-5-fluorophenyl)acetate is sourced from PubChem (CID 134653093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).