5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine

C18H18BrFN2 — CID 58941098

IUPAC5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine
SMILESFc1ncc(Br)cc1/C=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H18BrFN2/c19-16-12-15(18(20)21-13-16)7-4-14-5-8-17(9-6-14)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2/b7-4+
InChIKeyIWVLZCLQBQFAKC-QPJJXVBHSA-N
MW361.26 g/mol
LogP5.14
Rot. Bonds3

About 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine

5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine (PubChem CID 58941098) has the molecular formula C18H18BrFN2 and a molecular weight of 361.26 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine
PubChem CID58941098
Molecular FormulaC18H18BrFN2
Molecular Weight361.26 g/mol
Exact Mass360.06
IUPAC Name5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine
SMILESFc1ncc(Br)cc1/C=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H18BrFN2/c19-16-12-15(18(20)21-13-16)7-4-14-5-8-17(9-6-14)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2/b7-4+
InChIKeyIWVLZCLQBQFAKC-QPJJXVBHSA-N
XLogP5.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine?
The IUPAC name of 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine (CID 58941098) is 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine.
What is the SMILES notation for 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine?
The canonical SMILES for 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine is Fc1ncc(Br)cc1/C=C/c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine?
The InChIKey is IWVLZCLQBQFAKC-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H18BrFN2/c19-16-12-15(18(20)21-13-16)7-4-14-5-8-17(9-6-14)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2/b7-4+.
What are the key properties of 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine?
5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine has a molecular weight of 361.26 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridine is sourced from PubChem (CID 58941098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).