ethyl 2-cyano-3-ethyl-5-fluorobenzoate

C12H12FNO2 — CID 134643124

IUPACethyl 2-cyano-3-ethyl-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(CC)c1C#N
InChIInChI=1S/C12H12FNO2/c1-3-8-5-9(13)6-10(11(8)7-14)12(15)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeySSRUWNGJGBPRJH-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.44
Rot. Bonds3

About ethyl 2-cyano-3-ethyl-5-fluorobenzoate

ethyl 2-cyano-3-ethyl-5-fluorobenzoate (PubChem CID 134643124) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is ethyl 2-cyano-3-ethyl-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-ethyl-5-fluorobenzoate
PubChem CID134643124
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Nameethyl 2-cyano-3-ethyl-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(CC)c1C#N
InChIInChI=1S/C12H12FNO2/c1-3-8-5-9(13)6-10(11(8)7-14)12(15)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeySSRUWNGJGBPRJH-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 134651224
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
CID 134653093
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801
ethyl 2-chloro-3-cyano-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 121234334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-ethyl-5-fluorobenzoate?
The IUPAC name of ethyl 2-cyano-3-ethyl-5-fluorobenzoate (CID 134643124) is ethyl 2-cyano-3-ethyl-5-fluorobenzoate.
What is the SMILES notation for ethyl 2-cyano-3-ethyl-5-fluorobenzoate?
The canonical SMILES for ethyl 2-cyano-3-ethyl-5-fluorobenzoate is CCOC(=O)c1cc(F)cc(CC)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-ethyl-5-fluorobenzoate?
The InChIKey is SSRUWNGJGBPRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-8-5-9(13)6-10(11(8)7-14)12(15)16-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-ethyl-5-fluorobenzoate?
ethyl 2-cyano-3-ethyl-5-fluorobenzoate has a molecular weight of 221.23 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-ethyl-5-fluorobenzoate is sourced from PubChem (CID 134643124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).