ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate

C14H11F5O3 — CID 170472232

IUPACethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H11F5O3/c1-2-21-12(20)5-3-4-10-6-8-11(9-7-10)22-14(18,19)13(15,16)17/h6-9H,2,5H2,1H3
InChIKeySUSUCHAVEFILGT-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate

ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate (PubChem CID 170472232) has the molecular formula C14H11F5O3 and a molecular weight of 322.23 g/mol. Its IUPAC name is ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate
PubChem CID170472232
Molecular FormulaC14H11F5O3
Molecular Weight322.23 g/mol
Exact Mass322.06
IUPAC Nameethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H11F5O3/c1-2-21-12(20)5-3-4-10-6-8-11(9-7-10)22-14(18,19)13(15,16)17/h6-9H,2,5H2,1H3
InChIKeySUSUCHAVEFILGT-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481
ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
CID 154730109
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate (CID 170472232) is ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate is CCOC(=O)CC#Cc1ccc(OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate?
The InChIKey is SUSUCHAVEFILGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5O3/c1-2-21-12(20)5-3-4-10-6-8-11(9-7-10)22-14(18,19)13(15,16)17/h6-9H,2,5H2,1H3.
What are the key properties of ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate?
ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate has a molecular weight of 322.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate is sourced from PubChem (CID 170472232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).