ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate

C13H9F2NO2 — CID 170471655

IUPACethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(F)c(F)cc1C#N
InChIInChI=1S/C13H9F2NO2/c1-2-18-13(17)5-3-4-9-6-11(14)12(15)7-10(9)8-16/h6-7H,2,5H2,1H3
InChIKeyTXNDZZOLUONSLL-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.14
Rot. Bonds2

About ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate

ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate (PubChem CID 170471655) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
PubChem CID170471655
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Nameethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(F)c(F)cc1C#N
InChIInChI=1S/C13H9F2NO2/c1-2-18-13(17)5-3-4-9-6-11(14)12(15)7-10(9)8-16/h6-7H,2,5H2,1H3
InChIKeyTXNDZZOLUONSLL-UHFFFAOYSA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
CID 170472348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate (CID 170471655) is ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(F)c(F)cc1C#N.
What is the InChIKey of ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate?
The InChIKey is TXNDZZOLUONSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c1-2-18-13(17)5-3-4-9-6-11(14)12(15)7-10(9)8-16/h6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate?
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate has a molecular weight of 249.22 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate is sourced from PubChem (CID 170471655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).