5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile

C13H14FNO2 — CID 43156916

IUPAC5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
SMILESCCOCCC(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c1-2-17-8-7-13(16)12(9-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3
InChIKeyFLKMJHPCDCMYSY-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.43
Rot. Bonds6

About 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile

5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile (PubChem CID 43156916) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
PubChem CID43156916
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
SMILESCCOCCC(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c1-2-17-8-7-13(16)12(9-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3
InChIKeyFLKMJHPCDCMYSY-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-cyano-3-phenylpyruvate
CID 22845
Ethyl phenylcyanoacetate
CID 95298
Ethyl 2-cyano-3-phenylpropanoate
CID 228103
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508
Ethyl 2-(2-fluorobenzyl)-3-oxobutanoate
CID 2758957
2-(4-Fluorophenyl)-3-oxobutyronitrile
CID 3013886
Ethyl 2,3-dicyano-3-phenylpropanoate
CID 232334
Methyl 2-cyano-2-(4-fluorophenyl)acetate
CID 79001619
Ethyl 2-cyano-2-(3,5-difluorophenyl)acetate
CID 11806348
Ethyl 2-cyano-2-fluoro-2-phenylacetate
CID 4393190
Ethyl 4-(4-fluorophenyl)-3-oxobutanoate
CID 10585213
Ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate
CID 10890932

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile?
The IUPAC name of 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile (CID 43156916) is 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile.
What is the SMILES notation for 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile?
The canonical SMILES for 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile is CCOCCC(=O)C(C#N)c1ccc(F)cc1.
What is the InChIKey of 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile?
The InChIKey is FLKMJHPCDCMYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-2-17-8-7-13(16)12(9-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile?
5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile has a molecular weight of 235.26 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 43156916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).