[2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium

C14H13F2N3O2 — CID 169022910

IUPAC[2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium
SMILESCC(=O)N(c1cc(F)c(C)c(F)c1)c1cc([NH2+][O-])ccn1
InChIInChI=1S/C14H13F2N3O2/c1-8-12(15)6-11(7-13(8)16)19(9(2)20)14-5-10(18-21)3-4-17-14/h3-7H,18H2,1-2H3
InChIKeyZNLUEMVOSRJWQY-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.05
Rot. Bonds3

About [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium

[2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium (PubChem CID 169022910) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium.

Molecular Properties

Compound Name[2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium
PubChem CID169022910
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name[2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium
SMILESCC(=O)N(c1cc(F)c(C)c(F)c1)c1cc([NH2+][O-])ccn1
InChIInChI=1S/C14H13F2N3O2/c1-8-12(15)6-11(7-13(8)16)19(9(2)20)14-5-10(18-21)3-4-17-14/h3-7H,18H2,1-2H3
InChIKeyZNLUEMVOSRJWQY-UHFFFAOYSA-N
XLogP2.05
TPSA72.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium?
The IUPAC name of [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium (CID 169022910) is [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium.
What is the SMILES notation for [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium?
The canonical SMILES for [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium is CC(=O)N(c1cc(F)c(C)c(F)c1)c1cc([NH2+][O-])ccn1.
What is the InChIKey of [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium?
The InChIKey is ZNLUEMVOSRJWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-8-12(15)6-11(7-13(8)16)19(9(2)20)14-5-10(18-21)3-4-17-14/h3-7H,18H2,1-2H3.
What are the key properties of [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium?
[2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium has a molecular weight of 293.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3,5-difluoro-4-methylanilino)-4-pyridinyl]-oxidoazanium is sourced from PubChem (CID 169022910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).