ethyl 5-(3,4,5-trifluorophenoxy)pentanoate

C13H15F3O3 — CID 91655865

IUPACethyl 5-(3,4,5-trifluorophenoxy)pentanoate
SMILESCCOC(=O)CCCCOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H15F3O3/c1-2-18-12(17)5-3-4-6-19-9-7-10(14)13(16)11(15)8-9/h7-8H,2-6H2,1H3
InChIKeyWPDADDIWUJRGTC-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.22
Rot. Bonds7

About ethyl 5-(3,4,5-trifluorophenoxy)pentanoate

ethyl 5-(3,4,5-trifluorophenoxy)pentanoate (PubChem CID 91655865) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 5-(3,4,5-trifluorophenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3,4,5-trifluorophenoxy)pentanoate
PubChem CID91655865
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl 5-(3,4,5-trifluorophenoxy)pentanoate
SMILESCCOC(=O)CCCCOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H15F3O3/c1-2-18-12(17)5-3-4-6-19-9-7-10(14)13(16)11(15)8-9/h7-8H,2-6H2,1H3
InChIKeyWPDADDIWUJRGTC-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
CID 123631065
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 6-(2-fluoro-5-methylphenoxy)hexanoate
CID 64855551
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
diethyl hexanedioate
CID 160747628
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate
CID 107692722
ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate
CID 87103487

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4,5-trifluorophenoxy)pentanoate?
The IUPAC name of ethyl 5-(3,4,5-trifluorophenoxy)pentanoate (CID 91655865) is ethyl 5-(3,4,5-trifluorophenoxy)pentanoate.
What is the SMILES notation for ethyl 5-(3,4,5-trifluorophenoxy)pentanoate?
The canonical SMILES for ethyl 5-(3,4,5-trifluorophenoxy)pentanoate is CCOC(=O)CCCCOc1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 5-(3,4,5-trifluorophenoxy)pentanoate?
The InChIKey is WPDADDIWUJRGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-2-18-12(17)5-3-4-6-19-9-7-10(14)13(16)11(15)8-9/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 5-(3,4,5-trifluorophenoxy)pentanoate?
ethyl 5-(3,4,5-trifluorophenoxy)pentanoate has a molecular weight of 276.25 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4,5-trifluorophenoxy)pentanoate is sourced from PubChem (CID 91655865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).