ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate

C12H14FNO3 — CID 67507786

IUPACethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-3-17-12(16)8(2)11(15)14-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyXLWNXDLWMSFNCY-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.96
Rot. Bonds4

About ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate

ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate (PubChem CID 67507786) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
PubChem CID67507786
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Nameethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-3-17-12(16)8(2)11(15)14-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyXLWNXDLWMSFNCY-UHFFFAOYSA-N
XLogP1.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
2-amino-N-(4-fluorophenyl)propanamide;hydrochloride
CID 56832255
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782483
2-chloro-N-(4-fluorophenyl)propanamide
CID 532266
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 9038153
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935528
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate (CID 67507786) is ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate is CCOC(=O)C(C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate?
The InChIKey is XLWNXDLWMSFNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-3-17-12(16)8(2)11(15)14-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate?
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate has a molecular weight of 239.25 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 67507786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).