(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate

C14H17F4NO4 — CID 166479446

IUPAC(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate
SMILESCc1c(F)c(F)c(F)c(F)c1OC(=O)CCOCCOCCN
InChIInChI=1S/C14H17F4NO4/c1-8-10(15)11(16)12(17)13(18)14(8)23-9(20)2-4-21-6-7-22-5-3-19/h2-7,19H2,1H3
InChIKeyWCYPJQHOTFLTAK-UHFFFAOYSA-N
MW339.29 g/mol
LogP1.84
Rot. Bonds9

About (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate

(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate (PubChem CID 166479446) has the molecular formula C14H17F4NO4 and a molecular weight of 339.29 g/mol. Its IUPAC name is (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate
PubChem CID166479446
Molecular FormulaC14H17F4NO4
Molecular Weight339.29 g/mol
Exact Mass339.11
IUPAC Name(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate
SMILESCc1c(F)c(F)c(F)c(F)c1OC(=O)CCOCCOCCN
InChIInChI=1S/C14H17F4NO4/c1-8-10(15)11(16)12(17)13(18)14(8)23-9(20)2-4-21-6-7-22-5-3-19/h2-7,19H2,1H3
InChIKeyWCYPJQHOTFLTAK-UHFFFAOYSA-N
XLogP1.84
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate?
The IUPAC name of (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate (CID 166479446) is (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate?
The canonical SMILES for (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate is Cc1c(F)c(F)c(F)c(F)c1OC(=O)CCOCCOCCN.
What is the InChIKey of (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate?
The InChIKey is WCYPJQHOTFLTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO4/c1-8-10(15)11(16)12(17)13(18)14(8)23-9(20)2-4-21-6-7-22-5-3-19/h2-7,19H2,1H3.
What are the key properties of (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate?
(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate has a molecular weight of 339.29 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate is sourced from PubChem (CID 166479446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).