ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate

C12H12FNO2 — CID 134615064

IUPACethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
SMILESCCOC(=O)Cc1c(C)ccc(F)c1C#N
InChIInChI=1S/C12H12FNO2/c1-3-16-12(15)6-9-8(2)4-5-11(13)10(9)7-14/h4-5H,3,6H2,1-2H3
InChIKeyXBSDKTAXIUGLJO-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.11
Rot. Bonds3

About ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate

ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate (PubChem CID 134615064) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
PubChem CID134615064
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Nameethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
SMILESCCOC(=O)Cc1c(C)ccc(F)c1C#N
InChIInChI=1S/C12H12FNO2/c1-3-16-12(15)6-9-8(2)4-5-11(13)10(9)7-14/h4-5H,3,6H2,1-2H3
InChIKeyXBSDKTAXIUGLJO-UHFFFAOYSA-N
XLogP2.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-cyano-6-fluoro-3-hydroxyphenyl)acetate
CID 134653675
ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
CID 134654383
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate
CID 134652808
ethyl 2-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
CID 176905457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate (CID 134615064) is ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate is CCOC(=O)Cc1c(C)ccc(F)c1C#N.
What is the InChIKey of ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate?
The InChIKey is XBSDKTAXIUGLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-16-12(15)6-9-8(2)4-5-11(13)10(9)7-14/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate?
ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate has a molecular weight of 221.23 g/mol, XLogP of 2.11, 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-3-fluoro-6-methylphenyl)acetate is sourced from PubChem (CID 134615064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).