ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate

C14H14F5NO4 — CID 170570488

IUPACethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14F5NO4/c1-3-20(5-8(22)23-4-2)7(21)6-24-14-12(18)10(16)9(15)11(17)13(14)19/h3-6H2,1-2H3
InChIKeySIIBJXYKWWDUDS-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.17
Rot. Bonds7

About ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate

ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate (PubChem CID 170570488) has the molecular formula C14H14F5NO4 and a molecular weight of 355.26 g/mol. Its IUPAC name is ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
PubChem CID170570488
Molecular FormulaC14H14F5NO4
Molecular Weight355.26 g/mol
Exact Mass355.08
IUPAC Nameethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14F5NO4/c1-3-20(5-8(22)23-4-2)7(21)6-24-14-12(18)10(16)9(15)11(17)13(14)19/h3-6H2,1-2H3
InChIKeySIIBJXYKWWDUDS-UHFFFAOYSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,3,4,5,6-pentafluorophenoxy)acetate
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ethyl 2-[ethyl-(2-methylsulfonylacetyl)amino]acetate
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ethyl 2-[ethyl(hexanoyl)amino]acetate
CID 61022826
methyl 2-[ethyl-[2-(2-fluorophenoxy)acetyl]amino]acetate
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CID 107860351

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate (CID 170570488) is ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate is CCOC(=O)CN(CC)C(=O)COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?
The InChIKey is SIIBJXYKWWDUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO4/c1-3-20(5-8(22)23-4-2)7(21)6-24-14-12(18)10(16)9(15)11(17)13(14)19/h3-6H2,1-2H3.
What are the key properties of ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?
ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate has a molecular weight of 355.26 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate is sourced from PubChem (CID 170570488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).