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

C13H15F4NO3 — CID 21198284

IUPACethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
SMILESCCOC(=O)C(CC(C)C)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13H15F4NO3/c1-4-20-13(19)7(5-6(2)3)21-10-8(14)11(16)18-12(17)9(10)15/h6-7H,4-5H2,1-3H3
InChIKeyNDUYIRDHPNRNGR-UHFFFAOYSA-N
MW309.26 g/mol
LogP2.99
Rot. Bonds6

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

ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate (PubChem CID 21198284) has the molecular formula C13H15F4NO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
PubChem CID21198284
Molecular FormulaC13H15F4NO3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Nameethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
SMILESCCOC(=O)C(CC(C)C)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13H15F4NO3/c1-4-20-13(19)7(5-6(2)3)21-10-8(14)11(16)18-12(17)9(10)15/h6-7H,4-5H2,1-3H3
InChIKeyNDUYIRDHPNRNGR-UHFFFAOYSA-N
XLogP2.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.99
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 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate (CID 21198284) is ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate is CCOC(=O)C(CC(C)C)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The InChIKey is NDUYIRDHPNRNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO3/c1-4-20-13(19)7(5-6(2)3)21-10-8(14)11(16)18-12(17)9(10)15/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate has a molecular weight of 309.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate is sourced from PubChem (CID 21198284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).