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

C20H16BrFN2O — CID 91680173

IUPAC2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide
SMILESCc1ccc2oc(-c3ccc[n+](Cc4ccccc4F)c3)nc2c1.[Br-]
InChIInChI=1S/C20H16FN2O.BrH/c1-14-8-9-19-18(11-14)22-20(24-19)16-6-4-10-23(13-16)12-15-5-2-3-7-17(15)21;/h2-11,13H,12H2,1H3;1H/q+1;/p-1
InChIKeyFHUDTWGYGAOVGK-UHFFFAOYSA-M
MW399.26 g/mol
LogP1.28
Rot. Bonds3

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

2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide (PubChem CID 91680173) has the molecular formula C20H16BrFN2O and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide
PubChem CID91680173
Molecular FormulaC20H16BrFN2O
Molecular Weight399.26 g/mol
Exact Mass398.04
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide
SMILESCc1ccc2oc(-c3ccc[n+](Cc4ccccc4F)c3)nc2c1.[Br-]
InChIInChI=1S/C20H16FN2O.BrH/c1-14-8-9-19-18(11-14)22-20(24-19)16-6-4-10-23(13-16)12-15-5-2-3-7-17(15)21;/h2-11,13H,12H2,1H3;1H/q+1;/p-1
InChIKeyFHUDTWGYGAOVGK-UHFFFAOYSA-M
XLogP1.28
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 51.28
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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Related Compounds

2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide
CID 91680179
5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide
CID 102552383
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole
CID 91680306
2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680231
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide
CID 102552415
2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552513
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
CID 100817982

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide (CID 91680173) is 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide is Cc1ccc2oc(-c3ccc[n+](Cc4ccccc4F)c3)nc2c1.[Br-].
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide?
The InChIKey is FHUDTWGYGAOVGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16FN2O.BrH/c1-14-8-9-19-18(11-14)22-20(24-19)16-6-4-10-23(13-16)12-15-5-2-3-7-17(15)21;/h2-11,13H,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide?
2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide has a molecular weight of 399.26 g/mol, XLogP of 1.28, 3 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-methyl-1,3-benzoxazole bromide is sourced from PubChem (CID 91680173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).