[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate

C16H11Cl2F3N2O3 — CID 16539465

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESCC(OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H11Cl2F3N2O3/c1-6(15(24)23-11-3-2-10(19)12(20)13(11)21)26-16(25)8-4-7(17)5-9(18)14(8)22/h2-6H,22H2,1H3,(H,23,24)
InChIKeyUGEQENKJRZWVNY-UHFFFAOYSA-N
MW407.18 g/mol
LogP4.18
Rot. Bonds4

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate (PubChem CID 16539465) has the molecular formula C16H11Cl2F3N2O3 and a molecular weight of 407.18 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
PubChem CID16539465
Molecular FormulaC16H11Cl2F3N2O3
Molecular Weight407.18 g/mol
Exact Mass406.01
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESCC(OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H11Cl2F3N2O3/c1-6(15(24)23-11-3-2-10(19)12(20)13(11)21)26-16(25)8-4-7(17)5-9(18)14(8)22/h2-6H,22H2,1H3,(H,23,24)
InChIKeyUGEQENKJRZWVNY-UHFFFAOYSA-N
XLogP4.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 54.18
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

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 46789992
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864673
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 2637600
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394955
(2R)-2-(2,4-dichlorophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 2110698
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568137
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887840
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 7148999
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100383

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate (CID 16539465) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate is CC(OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is UGEQENKJRZWVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O3/c1-6(15(24)23-11-3-2-10(19)12(20)13(11)21)26-16(25)8-4-7(17)5-9(18)14(8)22/h2-6H,22H2,1H3,(H,23,24).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 407.18 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 16539465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).