[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate

C13H13ClFNO3 — CID 2567101

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-8(2)5-13(18)19-7-12(17)16-9-3-4-11(15)10(14)6-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyAUVJHSPUPZNYGN-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.93
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2567101) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2567101
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-8(2)5-13(18)19-7-12(17)16-9-3-4-11(15)10(14)6-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyAUVJHSPUPZNYGN-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567111
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759935
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2338296
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880924
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567217
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881022
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2399238
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 2567101) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is AUVJHSPUPZNYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-8(2)5-13(18)19-7-12(17)16-9-3-4-11(15)10(14)6-9/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 285.70 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2567101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).