4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide

C20H14Br2FNO — CID 118730823

IUPAC4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide
SMILESFc1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-]
InChIInChI=1S/C20H14BrFNO.BrH/c21-17-3-6-19-16(11-17)12-20(24-19)15-7-9-23(10-8-15)13-14-1-4-18(22)5-2-14;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyCYZYVCBPDPENIR-UHFFFAOYSA-M
MW463.14 g/mol
LogP2.34
Rot. Bonds3

About 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide

4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide (PubChem CID 118730823) has the molecular formula C20H14Br2FNO and a molecular weight of 463.14 g/mol. Its IUPAC name is 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide
PubChem CID118730823
Molecular FormulaC20H14Br2FNO
Molecular Weight463.14 g/mol
Exact Mass460.94
IUPAC Name4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide
SMILESFc1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-]
InChIInChI=1S/C20H14BrFNO.BrH/c21-17-3-6-19-16(11-17)12-20(24-19)15-7-9-23(10-8-15)13-14-1-4-18(22)5-2-14;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyCYZYVCBPDPENIR-UHFFFAOYSA-M
XLogP2.34
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.14
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide (CID 118730823) is 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide is Fc1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-].
What is the InChIKey of 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide?
The InChIKey is CYZYVCBPDPENIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14BrFNO.BrH/c21-17-3-6-19-16(11-17)12-20(24-19)15-7-9-23(10-8-15)13-14-1-4-18(22)5-2-14;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide?
4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide has a molecular weight of 463.14 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 118730823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).