1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium

C16H12BrFN+ — CID 86056972

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium
SMILESFc1cc(Br)ccc1C[n+]1cccc2ccccc21
InChIInChI=1S/C16H12BrFN/c17-14-8-7-13(15(18)10-14)11-19-9-3-5-12-4-1-2-6-16(12)19/h1-10H,11H2/q+1
InChIKeyJUAKJWIREFLCAY-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.08
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium

1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium (PubChem CID 86056972) has the molecular formula C16H12BrFN+ and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium
PubChem CID86056972
Molecular FormulaC16H12BrFN+
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium
SMILESFc1cc(Br)ccc1C[n+]1cccc2ccccc21
InChIInChI=1S/C16H12BrFN/c17-14-8-7-13(15(18)10-14)11-19-9-3-5-12-4-1-2-6-16(12)19/h1-10H,11H2/q+1
InChIKeyJUAKJWIREFLCAY-UHFFFAOYSA-N
XLogP4.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium (CID 86056972) is 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium is Fc1cc(Br)ccc1C[n+]1cccc2ccccc21.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium?
The InChIKey is JUAKJWIREFLCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN/c17-14-8-7-13(15(18)10-14)11-19-9-3-5-12-4-1-2-6-16(12)19/h1-10H,11H2/q+1.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium?
1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium has a molecular weight of 317.18 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium is sourced from PubChem (CID 86056972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).