ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate

C12H8F4O2 — CID 170471488

IUPACethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H8F4O2/c1-2-18-10(17)5-3-4-7-11(15)8(13)6-9(14)12(7)16/h6H,2,5H2,1H3
InChIKeySIPROOHQSLDCMZ-UHFFFAOYSA-N
MW260.19 g/mol
LogP2.55
Rot. Bonds2

About ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate

ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate (PubChem CID 170471488) has the molecular formula C12H8F4O2 and a molecular weight of 260.19 g/mol. Its IUPAC name is ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
PubChem CID170471488
Molecular FormulaC12H8F4O2
Molecular Weight260.19 g/mol
Exact Mass260.05
IUPAC Nameethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H8F4O2/c1-2-18-10(17)5-3-4-7-11(15)8(13)6-9(14)12(7)16/h6H,2,5H2,1H3
InChIKeySIPROOHQSLDCMZ-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
CID 170472348
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170472079
ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate
CID 170472261
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481
ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate (CID 170471488) is ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate is CCOC(=O)CC#Cc1c(F)c(F)cc(F)c1F.
What is the InChIKey of ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate?
The InChIKey is SIPROOHQSLDCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4O2/c1-2-18-10(17)5-3-4-7-11(15)8(13)6-9(14)12(7)16/h6H,2,5H2,1H3.
What are the key properties of ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate?
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate has a molecular weight of 260.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate is sourced from PubChem (CID 170471488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).