[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

C16H11F4NO3 — CID 8728433

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H11F4NO3/c1-8(15(22)21-12-2-3-13(19)14(20)7-12)24-16(23)9-4-10(17)6-11(18)5-9/h2-8H,1H3,(H,21,22)/t8-/m0/s1
InChIKeyHJPUYQPQHKOZCM-QMMMGPOBSA-N
MW341.26 g/mol
LogP3.43
Rot. Bonds4

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (PubChem CID 8728433) has the molecular formula C16H11F4NO3 and a molecular weight of 341.26 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
PubChem CID8728433
Molecular FormulaC16H11F4NO3
Molecular Weight341.26 g/mol
Exact Mass341.07
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H11F4NO3/c1-8(15(22)21-12-2-3-13(19)14(20)7-12)24-16(23)9-4-10(17)6-11(18)5-9/h2-8H,1H3,(H,21,22)/t8-/m0/s1
InChIKeyHJPUYQPQHKOZCM-QMMMGPOBSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate with MolForge

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Related Compounds

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998646
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959454
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (CID 8728433) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is C[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The InChIKey is HJPUYQPQHKOZCM-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H11F4NO3/c1-8(15(22)21-12-2-3-13(19)14(20)7-12)24-16(23)9-4-10(17)6-11(18)5-9/h2-8H,1H3,(H,21,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate has a molecular weight of 341.26 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is sourced from PubChem (CID 8728433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).