ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate

C13H10F4O2 — CID 170471763

IUPACethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H10F4O2/c1-2-19-12(18)5-3-4-9-6-7-10(11(14)8-9)13(15,16)17/h6-8H,2,5H2,1H3
InChIKeyWEXBWULJUCSTEH-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.15
Rot. Bonds2

About ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate

ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate (PubChem CID 170471763) has the molecular formula C13H10F4O2 and a molecular weight of 274.21 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
PubChem CID170471763
Molecular FormulaC13H10F4O2
Molecular Weight274.21 g/mol
Exact Mass274.06
IUPAC Nameethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H10F4O2/c1-2-19-12(18)5-3-4-9-6-7-10(11(14)8-9)13(15,16)17/h6-8H,2,5H2,1H3
InChIKeyWEXBWULJUCSTEH-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate (CID 170471763) is ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate is CCOC(=O)CC#Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate?
The InChIKey is WEXBWULJUCSTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4O2/c1-2-19-12(18)5-3-4-9-6-7-10(11(14)8-9)13(15,16)17/h6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate?
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate has a molecular weight of 274.21 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170471763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).