[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C16H13Cl2FN2O3 — CID 46618218

IUPAC[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1F
InChIInChI=1S/C16H13Cl2FN2O3/c1-8-3-4-10(7-12(8)19)20-15(22)9(2)24-16(23)14-11(17)5-6-13(18)21-14/h3-7,9H,1-2H3,(H,20,22)
InChIKeyJQAJRYKAFZWQAF-UHFFFAOYSA-N
MW371.20 g/mol
LogP4.02
Rot. Bonds4

About [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 46618218) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID46618218
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1F
InChIInChI=1S/C16H13Cl2FN2O3/c1-8-3-4-10(7-12(8)19)20-15(22)9(2)24-16(23)14-11(17)5-6-13(18)21-14/h3-7,9H,1-2H3,(H,20,22)
InChIKeyJQAJRYKAFZWQAF-UHFFFAOYSA-N
XLogP4.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-(2-Chlorophenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351819
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
[2-(Benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4855153
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2161874
2-(4-Methylphenyl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2339712
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
1-(4-Methylphenyl)-1-oxopropan-2-yl 3,6-dichloropyridine-2-carboxylate
CID 24817075
[(4-Acetylphenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2339415

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 46618218) is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1F.
What is the InChIKey of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is JQAJRYKAFZWQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c1-8-3-4-10(7-12(8)19)20-15(22)9(2)24-16(23)14-11(17)5-6-13(18)21-14/h3-7,9H,1-2H3,(H,20,22).
What are the key properties of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 371.20 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 46618218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).