[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate

C18H15FN2O3 — CID 16524098

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15FN2O3/c1-12(18(23)21-16-4-2-3-14(9-16)11-20)24-17(22)10-13-5-7-15(19)8-6-13/h2-9,12H,10H2,1H3,(H,21,23)
InChIKeyYHVGCMFZMDQIAQ-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.81
Rot. Bonds5

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate (PubChem CID 16524098) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
PubChem CID16524098
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15FN2O3/c1-12(18(23)21-16-4-2-3-14(9-16)11-20)24-17(22)10-13-5-7-15(19)8-6-13/h2-9,12H,10H2,1H3,(H,21,23)
InChIKeyYHVGCMFZMDQIAQ-UHFFFAOYSA-N
XLogP2.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654402
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613311
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632549
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914655
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900322

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate (CID 16524098) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate is CC(OC(=O)Cc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
The InChIKey is YHVGCMFZMDQIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-12(18(23)21-16-4-2-3-14(9-16)11-20)24-17(22)10-13-5-7-15(19)8-6-13/h2-9,12H,10H2,1H3,(H,21,23).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate has a molecular weight of 326.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 16524098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).