[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

C15H11ClF2N2O3 — CID 2571708

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C15H11ClF2N2O3/c16-10-3-1-8(5-13(10)19)15(22)23-7-14(21)20-9-2-4-11(17)12(18)6-9/h1-6H,7,19H2,(H,20,21)
InChIKeyPPUVTVZJYJDQJK-UHFFFAOYSA-N
MW340.71 g/mol
LogP3.00
Rot. Bonds4

About [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 2571708) has the molecular formula C15H11ClF2N2O3 and a molecular weight of 340.71 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID2571708
Molecular FormulaC15H11ClF2N2O3
Molecular Weight340.71 g/mol
Exact Mass340.04
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C15H11ClF2N2O3/c16-10-3-1-8(5-13(10)19)15(22)23-7-14(21)20-9-2-4-11(17)12(18)6-9/h1-6H,7,19H2,(H,20,21)
InChIKeyPPUVTVZJYJDQJK-UHFFFAOYSA-N
XLogP3.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.71
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7203949
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 2571708) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is PPUVTVZJYJDQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O3/c16-10-3-1-8(5-13(10)19)15(22)23-7-14(21)20-9-2-4-11(17)12(18)6-9/h1-6H,7,19H2,(H,20,21).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 340.71 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2571708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).