[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate

C13H16FNO3 — CID 46790194

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-8(2)13(17)18-9(3)12(16)15-11-7-5-4-6-10(11)14/h4-9H,1-3H3,(H,15,16)
InChIKeyWPCFRAKDLLBASK-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.35
Rot. Bonds4

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate (PubChem CID 46790194) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
PubChem CID46790194
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-8(2)13(17)18-9(3)12(16)15-11-7-5-4-6-10(11)14/h4-9H,1-3H3,(H,15,16)
InChIKeyWPCFRAKDLLBASK-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748017
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606399
2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477385
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718260
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669485
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate (CID 46790194) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC(C)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate?
The InChIKey is WPCFRAKDLLBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)13(17)18-9(3)12(16)15-11-7-5-4-6-10(11)14/h4-9H,1-3H3,(H,15,16).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate has a molecular weight of 253.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 46790194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).