ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate

C12H11ClFNO2 — CID 80502520

IUPACethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFNO2/c1-2-17-12(16)8(7-15)6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6H2,1H3
InChIKeySDKFEMWXKMXGTG-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.72
Rot. Bonds4

About ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate

ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate (PubChem CID 80502520) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
PubChem CID80502520
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Nameethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFNO2/c1-2-17-12(16)8(7-15)6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6H2,1H3
InChIKeySDKFEMWXKMXGTG-UHFFFAOYSA-N
XLogP2.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-6-fluorophenyl)-2-cyano-N,N-diethylpropanamide
CID 82139803
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
ethyl 4-(2-chloro-6-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63022493
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
CID 106865462
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
CID 82350262
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate
CID 112500791
4-(2-chloro-6-fluorophenyl)-3-hydroxybutanenitrile
CID 82078369
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate?
The IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate (CID 80502520) is ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate is CCOC(=O)C(C#N)Cc1c(F)cccc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate?
The InChIKey is SDKFEMWXKMXGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-2-17-12(16)8(7-15)6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6H2,1H3.
What are the key properties of ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate?
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate has a molecular weight of 255.68 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate is sourced from PubChem (CID 80502520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).