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

C21H17Br2FN2O — CID 91680221

IUPAC2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
SMILESCc1cc(C)c2oc(-c3cc(Br)c[n+](Cc4cccc(F)c4)c3)nc2c1.[Br-]
InChIInChI=1S/C21H17BrFN2O.BrH/c1-13-6-14(2)20-19(7-13)24-21(26-20)16-9-17(22)12-25(11-16)10-15-4-3-5-18(23)8-15;/h3-9,11-12H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyBHXMZCVUCQWNSQ-UHFFFAOYSA-M
MW492.19 g/mol
LogP2.35
Rot. Bonds3

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

2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide (PubChem CID 91680221) has the molecular formula C21H17Br2FN2O and a molecular weight of 492.19 g/mol. Its IUPAC name is 2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide.

Molecular Properties

Compound Name2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
PubChem CID91680221
Molecular FormulaC21H17Br2FN2O
Molecular Weight492.19 g/mol
Exact Mass489.97
IUPAC Name2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
SMILESCc1cc(C)c2oc(-c3cc(Br)c[n+](Cc4cccc(F)c4)c3)nc2c1.[Br-]
InChIInChI=1S/C21H17BrFN2O.BrH/c1-13-6-14(2)20-19(7-13)24-21(26-20)16-9-17(22)12-25(11-16)10-15-4-3-5-18(23)8-15;/h3-9,11-12H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyBHXMZCVUCQWNSQ-UHFFFAOYSA-M
XLogP2.35
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.19
LogP ≤ 52.35
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-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide?
The IUPAC name of 2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide (CID 91680221) is 2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide.
What is the SMILES notation for 2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide?
The canonical SMILES for 2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide is Cc1cc(C)c2oc(-c3cc(Br)c[n+](Cc4cccc(F)c4)c3)nc2c1.[Br-].
What is the InChIKey of 2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide?
The InChIKey is BHXMZCVUCQWNSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17BrFN2O.BrH/c1-13-6-14(2)20-19(7-13)24-21(26-20)16-9-17(22)12-25(11-16)10-15-4-3-5-18(23)8-15;/h3-9,11-12H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide?
2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide has a molecular weight of 492.19 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide is sourced from PubChem (CID 91680221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).