[(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride

C15H17BrClFN2 — CID 165140616

IUPAC[(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride
SMILESCC(C)c1ccc(C([NH3+])c2cccc(Br)c2)nc1F.[Cl-]
InChIInChI=1S/C15H16BrFN2.ClH/c1-9(2)12-6-7-13(19-15(12)17)14(18)10-4-3-5-11(16)8-10;/h3-9,14H,18H2,1-2H3;1H
InChIKeyGZUXDGWWMGNTSE-UHFFFAOYSA-N
MW359.67 g/mol
LogP0.44
Rot. Bonds3

About [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride

[(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride (PubChem CID 165140616) has the molecular formula C15H17BrClFN2 and a molecular weight of 359.67 g/mol. Its IUPAC name is [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride.

Molecular Properties

Compound Name[(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride
PubChem CID165140616
Molecular FormulaC15H17BrClFN2
Molecular Weight359.67 g/mol
Exact Mass358.02
IUPAC Name[(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride
SMILESCC(C)c1ccc(C([NH3+])c2cccc(Br)c2)nc1F.[Cl-]
InChIInChI=1S/C15H16BrFN2.ClH/c1-9(2)12-6-7-13(19-15(12)17)14(18)10-4-3-5-11(16)8-10;/h3-9,14H,18H2,1-2H3;1H
InChIKeyGZUXDGWWMGNTSE-UHFFFAOYSA-N
XLogP0.44
TPSA40.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.67
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride?
The IUPAC name of [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride (CID 165140616) is [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride.
What is the SMILES notation for [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride?
The canonical SMILES for [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride is CC(C)c1ccc(C([NH3+])c2cccc(Br)c2)nc1F.[Cl-].
What is the InChIKey of [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride?
The InChIKey is GZUXDGWWMGNTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2.ClH/c1-9(2)12-6-7-13(19-15(12)17)14(18)10-4-3-5-11(16)8-10;/h3-9,14H,18H2,1-2H3;1H.
What are the key properties of [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride?
[(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride has a molecular weight of 359.67 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromophenyl)-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]azanium chloride is sourced from PubChem (CID 165140616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).