[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate

C16H14ClFN2O3 — CID 2542838

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O3/c1-19-14-5-3-2-4-11(14)16(22)23-9-15(21)20-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyFPZXKBOUDVFKFW-UHFFFAOYSA-N
MW336.75 g/mol
LogP3.32
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 2542838) has the molecular formula C16H14ClFN2O3 and a molecular weight of 336.75 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID2542838
Molecular FormulaC16H14ClFN2O3
Molecular Weight336.75 g/mol
Exact Mass336.07
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O3/c1-19-14-5-3-2-4-11(14)16(22)23-9-15(21)20-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyFPZXKBOUDVFKFW-UHFFFAOYSA-N
XLogP3.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 7857721
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671109
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953752
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471922
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3694895
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649189

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate (CID 2542838) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is FPZXKBOUDVFKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3/c1-19-14-5-3-2-4-11(14)16(22)23-9-15(21)20-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 336.75 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 2542838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).