2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide

C21H18BrFN2O — CID 91680114

IUPAC2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide
SMILESCc1cc(C)c2oc(-c3cc[n+](Cc4cccc(F)c4)cc3)nc2c1.[Br-]
InChIInChI=1S/C21H18FN2O.BrH/c1-14-10-15(2)20-19(11-14)23-21(25-20)17-6-8-24(9-7-17)13-16-4-3-5-18(22)12-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyIESBSSDGEGEEQU-UHFFFAOYSA-M
MW413.29 g/mol
LogP1.59
Rot. Bonds3

About 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide

2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide (PubChem CID 91680114) has the molecular formula C21H18BrFN2O and a molecular weight of 413.29 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide
PubChem CID91680114
Molecular FormulaC21H18BrFN2O
Molecular Weight413.29 g/mol
Exact Mass412.06
IUPAC Name2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide
SMILESCc1cc(C)c2oc(-c3cc[n+](Cc4cccc(F)c4)cc3)nc2c1.[Br-]
InChIInChI=1S/C21H18FN2O.BrH/c1-14-10-15(2)20-19(11-14)23-21(25-20)17-6-8-24(9-7-17)13-16-4-3-5-18(22)12-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyIESBSSDGEGEEQU-UHFFFAOYSA-M
XLogP1.59
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 51.59
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-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680231
2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680221
5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
CID 100817845
2-[5-bromo-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680271
7-bromo-2-(3-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 82095605
2-[1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole
CID 91680306
5,7-dimethyl-2-pyridin-4-yl-1,3-benzoxazole
CID 95909923
2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,6-dimethyl-1,3-benzoxazole bromide
CID 91680219
2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole
CID 71242093
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole
CID 100817834
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552407
5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole
CID 6441624

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide (CID 91680114) is 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide is Cc1cc(C)c2oc(-c3cc[n+](Cc4cccc(F)c4)cc3)nc2c1.[Br-].
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide?
The InChIKey is IESBSSDGEGEEQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18FN2O.BrH/c1-14-10-15(2)20-19(11-14)23-21(25-20)17-6-8-24(9-7-17)13-16-4-3-5-18(22)12-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide?
2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide has a molecular weight of 413.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide is sourced from PubChem (CID 91680114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).