ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate

C13H12F2O2 — CID 170471084

IUPACethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(F)c(F)c1C
InChIInChI=1S/C13H12F2O2/c1-3-17-12(16)6-4-5-10-7-8-11(14)13(15)9(10)2/h7-8H,3,6H2,1-2H3
InChIKeyPWSFBAUQWJGWLM-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.58
Rot. Bonds2

About ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate

ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate (PubChem CID 170471084) has the molecular formula C13H12F2O2 and a molecular weight of 238.23 g/mol. Its IUPAC name is ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
PubChem CID170471084
Molecular FormulaC13H12F2O2
Molecular Weight238.23 g/mol
Exact Mass238.08
IUPAC Nameethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(F)c(F)c1C
InChIInChI=1S/C13H12F2O2/c1-3-17-12(16)6-4-5-10-7-8-11(14)13(15)9(10)2/h7-8H,3,6H2,1-2H3
InChIKeyPWSFBAUQWJGWLM-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
CID 170471785
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate (CID 170471084) is ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccc(F)c(F)c1C.
What is the InChIKey of ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate?
The InChIKey is PWSFBAUQWJGWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O2/c1-3-17-12(16)6-4-5-10-7-8-11(14)13(15)9(10)2/h7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate?
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate has a molecular weight of 238.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate is sourced from PubChem (CID 170471084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).