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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Related Compounds

ethyl 2-[ethyl-(5-fluoro-2-methylbenzoyl)amino]acetate
CID 61073584
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425303
ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
CID 61021378
methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
CID 61007496
N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide
CID 80659762
ethyl 2-[(5-bromothiophene-3-carbonyl)-ethylamino]acetate
CID 61013447
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
N-ethyl-2,3,4,5-tetrafluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79380809
ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
CID 170570488
ethyl 2-[(2,6-dichloropyridine-4-carbonyl)-ethylamino]acetate
CID 54978868
methyl 2-[(2-amino-5-fluorobenzoyl)-ethylamino]acetate
CID 54998021
ethyl 2-[(4-chloropyridine-3-carbonyl)-ethylamino]acetate
CID 81227208

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).