[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate

C16H12BrF2NO3 — CID 46619659

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCC(OC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H12BrF2NO3/c1-9(23-16(22)10-2-4-11(17)5-3-10)15(21)20-14-7-6-12(18)8-13(14)19/h2-9H,1H3,(H,20,21)
InChIKeyQRLHSLNISQGTGF-UHFFFAOYSA-N
MW384.18 g/mol
LogP3.91
Rot. Bonds4

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 46619659) has the molecular formula C16H12BrF2NO3 and a molecular weight of 384.18 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID46619659
Molecular FormulaC16H12BrF2NO3
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCC(OC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H12BrF2NO3/c1-9(23-16(22)10-2-4-11(17)5-3-10)15(21)20-14-7-6-12(18)8-13(14)19/h2-9H,1H3,(H,20,21)
InChIKeyQRLHSLNISQGTGF-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46629624
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 55421623
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996873
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738183
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383451
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 43048492
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386391

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate (CID 46619659) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate is CC(OC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is QRLHSLNISQGTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO3/c1-9(23-16(22)10-2-4-11(17)5-3-10)15(21)20-14-7-6-12(18)8-13(14)19/h2-9H,1H3,(H,20,21).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 384.18 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 46619659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).