2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide

C22H20BrFN2O — CID 91680179

IUPAC2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide
SMILESCC(C)c1ccc2oc(-c3ccc[n+](Cc4ccccc4F)c3)nc2c1.[Br-]
InChIInChI=1S/C22H20FN2O.BrH/c1-15(2)16-9-10-21-20(12-16)24-22(26-21)18-7-5-11-25(14-18)13-17-6-3-4-8-19(17)23;/h3-12,14-15H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyADXGIRBOKJRPTH-UHFFFAOYSA-M
MW427.32 g/mol
LogP2.10
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide

2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide (PubChem CID 91680179) has the molecular formula C22H20BrFN2O and a molecular weight of 427.32 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide
PubChem CID91680179
Molecular FormulaC22H20BrFN2O
Molecular Weight427.32 g/mol
Exact Mass426.07
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide
SMILESCC(C)c1ccc2oc(-c3ccc[n+](Cc4ccccc4F)c3)nc2c1.[Br-]
InChIInChI=1S/C22H20FN2O.BrH/c1-15(2)16-9-10-21-20(12-16)24-22(26-21)18-7-5-11-25(14-18)13-17-6-3-4-8-19(17)23;/h3-12,14-15H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyADXGIRBOKJRPTH-UHFFFAOYSA-M
XLogP2.10
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide (CID 91680179) is 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide is CC(C)c1ccc2oc(-c3ccc[n+](Cc4ccccc4F)c3)nc2c1.[Br-].
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide?
The InChIKey is ADXGIRBOKJRPTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20FN2O.BrH/c1-15(2)16-9-10-21-20(12-16)24-22(26-21)18-7-5-11-25(14-18)13-17-6-3-4-8-19(17)23;/h3-12,14-15H,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide?
2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide has a molecular weight of 427.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide is sourced from PubChem (CID 91680179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).