5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride

C12H13BrCl2FN — CID 45264323

IUPAC5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESCl.FC1=C(Cc2cc(Br)ccc2Cl)CNCC1
InChIInChI=1S/C12H12BrClFN.ClH/c13-10-1-2-11(14)8(6-10)5-9-7-16-4-3-12(9)15;/h1-2,6,16H,3-5,7H2;1H
InChIKeyQHRRXTXJJDMIRB-UHFFFAOYSA-N
MW341.05 g/mol
LogP4.28
Rot. Bonds2

About 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride

5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride (PubChem CID 45264323) has the molecular formula C12H13BrCl2FN and a molecular weight of 341.05 g/mol. Its IUPAC name is 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride.

Molecular Properties

Compound Name5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride
PubChem CID45264323
Molecular FormulaC12H13BrCl2FN
Molecular Weight341.05 g/mol
Exact Mass338.96
IUPAC Name5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESCl.FC1=C(Cc2cc(Br)ccc2Cl)CNCC1
InChIInChI=1S/C12H12BrClFN.ClH/c13-10-1-2-11(14)8(6-10)5-9-7-16-4-3-12(9)15;/h1-2,6,16H,3-5,7H2;1H
InChIKeyQHRRXTXJJDMIRB-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.05
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride?
The IUPAC name of 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride (CID 45264323) is 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride.
What is the SMILES notation for 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride?
The canonical SMILES for 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride is Cl.FC1=C(Cc2cc(Br)ccc2Cl)CNCC1.
What is the InChIKey of 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride?
The InChIKey is QHRRXTXJJDMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN.ClH/c13-10-1-2-11(14)8(6-10)5-9-7-16-4-3-12(9)15;/h1-2,6,16H,3-5,7H2;1H.
What are the key properties of 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride?
5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride has a molecular weight of 341.05 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride is sourced from PubChem (CID 45264323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).