ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate

C14H9F4NO3 — CID 4520750

IUPACethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C14H9F4NO3/c1-2-21-14(20)7-5-3-4-6-8(7)22-11-9(15)12(17)19-13(18)10(11)16/h3-6H,2H2,1H3
InChIKeyJBFCNZODKOUXBR-UHFFFAOYSA-N
MW315.22 g/mol
LogP3.61
Rot. Bonds4

About ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate

ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate (PubChem CID 4520750) has the molecular formula C14H9F4NO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate
PubChem CID4520750
Molecular FormulaC14H9F4NO3
Molecular Weight315.22 g/mol
Exact Mass315.05
IUPAC Nameethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C14H9F4NO3/c1-2-21-14(20)7-5-3-4-6-8(7)22-11-9(15)12(17)19-13(18)10(11)16/h3-6H,2H2,1H3
InChIKeyJBFCNZODKOUXBR-UHFFFAOYSA-N
XLogP3.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate?
The IUPAC name of ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate (CID 4520750) is ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate.
What is the SMILES notation for ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate?
The canonical SMILES for ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate is CCOC(=O)c1ccccc1Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate?
The InChIKey is JBFCNZODKOUXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO3/c1-2-21-14(20)7-5-3-4-6-8(7)22-11-9(15)12(17)19-13(18)10(11)16/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate?
ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate has a molecular weight of 315.22 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]benzoate is sourced from PubChem (CID 4520750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).