ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate

C14H14FNO2 — CID 170796517

IUPACethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(F)c(CC#N)c1
InChIInChI=1S/C14H14FNO2/c1-2-18-14(17)5-3-4-11-6-7-13(15)12(10-11)8-9-16/h3-4,6-7,10H,2,5,8H2,1H3
InChIKeyWDFJAFLUUBKETK-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.86
Rot. Bonds5

About ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate

ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate (PubChem CID 170796517) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
PubChem CID170796517
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Nameethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(F)c(CC#N)c1
InChIInChI=1S/C14H14FNO2/c1-2-18-14(17)5-3-4-11-6-7-13(15)12(10-11)8-9-16/h3-4,6-7,10H,2,5,8H2,1H3
InChIKeyWDFJAFLUUBKETK-UHFFFAOYSA-N
XLogP2.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile
CID 169463893
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866510
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate
CID 170796404
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
CID 170796162
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate?
The IUPAC name of ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate (CID 170796517) is ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate is CCOC(=O)CC=Cc1ccc(F)c(CC#N)c1.
What is the InChIKey of ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate?
The InChIKey is WDFJAFLUUBKETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-2-18-14(17)5-3-4-11-6-7-13(15)12(10-11)8-9-16/h3-4,6-7,10H,2,5,8H2,1H3.
What are the key properties of ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate?
ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate has a molecular weight of 247.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate is sourced from PubChem (CID 170796517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).