[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate

C18H17ClFNO3 — CID 118256646

IUPAC[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate
SMILESCCC(OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3/c1-2-16(18(23)21-15-9-7-14(20)8-10-15)24-17(22)11-12-3-5-13(19)6-4-12/h3-10,16H,2,11H2,1H3,(H,21,23)
InChIKeyVGRFNLCPSQTBJW-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.98
Rot. Bonds6

About [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate (PubChem CID 118256646) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate
PubChem CID118256646
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate
SMILESCCC(OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3/c1-2-16(18(23)21-15-9-7-14(20)8-10-15)24-17(22)11-12-3-5-13(19)6-4-12/h3-10,16H,2,11H2,1H3,(H,21,23)
InChIKeyVGRFNLCPSQTBJW-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-N-(4-fluorophenyl)butanamide
CID 53285318
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750151
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 7724829
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 7724833
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590380
(2S)-2-(4-fluorophenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 99131421
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 32915458
[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate
CID 118256647
(2S)-N-(3,5-dichlorophenyl)-2-(4-fluorophenoxy)butanamide
CID 94020016

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate (CID 118256646) is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate is CCC(OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate?
The InChIKey is VGRFNLCPSQTBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-2-16(18(23)21-15-9-7-14(20)8-10-15)24-17(22)11-12-3-5-13(19)6-4-12/h3-10,16H,2,11H2,1H3,(H,21,23).
What are the key properties of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate?
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate has a molecular weight of 349.79 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 118256646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).