[1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride

C13H11BrClFN2O — CID 11131760

IUPAC[1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride
SMILES[Cl-].[NH3+]C(C(=O)c1ccc(F)cc1)c1ccnc(Br)c1
InChIInChI=1S/C13H10BrFN2O.ClH/c14-11-7-9(5-6-17-11)12(16)13(18)8-1-3-10(15)4-2-8;/h1-7,12H,16H2;1H
InChIKeyXJFYCHHZMXLQGS-UHFFFAOYSA-N
MW345.60 g/mol
LogP-0.85
Rot. Bonds3

About [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride

[1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride (PubChem CID 11131760) has the molecular formula C13H11BrClFN2O and a molecular weight of 345.60 g/mol. Its IUPAC name is [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride.

Molecular Properties

Compound Name[1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride
PubChem CID11131760
Molecular FormulaC13H11BrClFN2O
Molecular Weight345.60 g/mol
Exact Mass343.97
IUPAC Name[1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride
SMILES[Cl-].[NH3+]C(C(=O)c1ccc(F)cc1)c1ccnc(Br)c1
InChIInChI=1S/C13H10BrFN2O.ClH/c14-11-7-9(5-6-17-11)12(16)13(18)8-1-3-10(15)4-2-8;/h1-7,12H,16H2;1H
InChIKeyXJFYCHHZMXLQGS-UHFFFAOYSA-N
XLogP-0.85
TPSA57.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride?
The IUPAC name of [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride (CID 11131760) is [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride.
What is the SMILES notation for [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride?
The canonical SMILES for [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride is [Cl-].[NH3+]C(C(=O)c1ccc(F)cc1)c1ccnc(Br)c1.
What is the InChIKey of [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride?
The InChIKey is XJFYCHHZMXLQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O.ClH/c14-11-7-9(5-6-17-11)12(16)13(18)8-1-3-10(15)4-2-8;/h1-7,12H,16H2;1H.
What are the key properties of [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride?
[1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride has a molecular weight of 345.60 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-pyridinyl)-2-(4-fluorophenyl)-2-oxoethyl]azanium chloride is sourced from PubChem (CID 11131760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).