ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate

C13H10FNO2 — CID 170471265

IUPACethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H10FNO2/c1-2-17-13(16)5-3-4-10-6-11(9-15)8-12(14)7-10/h6-8H,2,5H2,1H3
InChIKeyHSGADBQAXFZOCF-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.00
Rot. Bonds2

About ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate

ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate (PubChem CID 170471265) has the molecular formula C13H10FNO2 and a molecular weight of 231.23 g/mol. Its IUPAC name is ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
PubChem CID170471265
Molecular FormulaC13H10FNO2
Molecular Weight231.23 g/mol
Exact Mass231.07
IUPAC Nameethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H10FNO2/c1-2-17-13(16)5-3-4-10-6-11(9-15)8-12(14)7-10/h6-8H,2,5H2,1H3
InChIKeyHSGADBQAXFZOCF-UHFFFAOYSA-N
XLogP2.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.00
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-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 5-(3,5-difluorophenyl)pent-4-ynoate
CID 11390755
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
CID 170472348
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
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-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate (CID 170471265) is ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(F)cc(C#N)c1.
What is the InChIKey of ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate?
The InChIKey is HSGADBQAXFZOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2/c1-2-17-13(16)5-3-4-10-6-11(9-15)8-12(14)7-10/h6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate?
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate has a molecular weight of 231.23 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate is sourced from PubChem (CID 170471265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).