3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium

C15H13FNO+ — CID 20783401

IUPAC3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1ccc(F)cc1)=C2
InChIInChI=1S/C15H13FNO/c1-11-3-2-4-12-9-17(10-18-15(11)12)14-7-5-13(16)6-8-14/h2-9H,10H2,1H3/q+1
InChIKeyGARDOLUXOJZKHL-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.25
Rot. Bonds1

About 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium

3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20783401) has the molecular formula C15H13FNO+ and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
PubChem CID20783401
Molecular FormulaC15H13FNO+
Molecular Weight242.27 g/mol
Exact Mass242.10
IUPAC Name3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1ccc(F)cc1)=C2
InChIInChI=1S/C15H13FNO/c1-11-3-2-4-12-9-17(10-18-15(11)12)14-7-5-13(16)6-8-14/h2-9H,10H2,1H3/q+1
InChIKeyGARDOLUXOJZKHL-UHFFFAOYSA-N
XLogP3.25
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.25
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 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium (CID 20783401) is 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium is Cc1cccc2c1OC[N+](c1ccc(F)cc1)=C2.
What is the InChIKey of 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is GARDOLUXOJZKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FNO/c1-11-3-2-4-12-9-17(10-18-15(11)12)14-7-5-13(16)6-8-14/h2-9H,10H2,1H3/q+1.
What are the key properties of 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 242.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).