ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate

C13H14F3NO4 — CID 61011714

IUPACethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H14F3NO4/c1-3-17(6-9(18)21-4-2)13(20)7-5-8(14)11(16)12(19)10(7)15/h5,19H,3-4,6H2,1-2H3
InChIKeyQZSOHMSMNCZFQL-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.83
Rot. Bonds5

About ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate

ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate (PubChem CID 61011714) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate
PubChem CID61011714
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Nameethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H14F3NO4/c1-3-17(6-9(18)21-4-2)13(20)7-5-8(14)11(16)12(19)10(7)15/h5,19H,3-4,6H2,1-2H3
InChIKeyQZSOHMSMNCZFQL-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate?
The IUPAC name of ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate (CID 61011714) is ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate?
The canonical SMILES for ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate is CCOC(=O)CN(CC)C(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate?
The InChIKey is QZSOHMSMNCZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-3-17(6-9(18)21-4-2)13(20)7-5-8(14)11(16)12(19)10(7)15/h5,19H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate?
ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate has a molecular weight of 305.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate is sourced from PubChem (CID 61011714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).