[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate

C15H10ClF3N2O3 — CID 2571799

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)ccc1Cl
InChIInChI=1S/C15H10ClF3N2O3/c16-8-2-1-7(5-10(8)20)15(23)24-6-12(22)21-11-4-3-9(17)13(18)14(11)19/h1-5H,6,20H2,(H,21,22)
InChIKeyYKCSFRCLKJVSJR-UHFFFAOYSA-N
MW358.70 g/mol
LogP3.13
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 2571799) has the molecular formula C15H10ClF3N2O3 and a molecular weight of 358.70 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
PubChem CID2571799
Molecular FormulaC15H10ClF3N2O3
Molecular Weight358.70 g/mol
Exact Mass358.03
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)ccc1Cl
InChIInChI=1S/C15H10ClF3N2O3/c16-8-2-1-7(5-10(8)20)15(23)24-6-12(22)21-11-4-3-9(17)13(18)14(11)19/h1-5H,6,20H2,(H,21,22)
InChIKeyYKCSFRCLKJVSJR-UHFFFAOYSA-N
XLogP3.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.70
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
3-amino-4-chloro-N-(2,3,4-trifluorophenyl)benzamide
CID 28722870
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571518
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010573
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] naphthalene-2-carboxylate
CID 7698478
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
CID 2349931
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7765030
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate (CID 2571799) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)ccc1Cl.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is YKCSFRCLKJVSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3/c16-8-2-1-7(5-10(8)20)15(23)24-6-12(22)21-11-4-3-9(17)13(18)14(11)19/h1-5H,6,20H2,(H,21,22).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 358.70 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2571799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).