3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium

C15H12F2NO+ — CID 20783355

IUPAC3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1c(F)cccc1F)=C2
InChIInChI=1S/C15H12F2NO/c1-10-4-2-5-11-8-18(9-19-15(10)11)14-12(16)6-3-7-13(14)17/h2-8H,9H2,1H3/q+1
InChIKeyYBPVXUXLAVCRGF-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.39
Rot. Bonds1

About 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium

3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20783355) has the molecular formula C15H12F2NO+ and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
PubChem CID20783355
Molecular FormulaC15H12F2NO+
Molecular Weight260.26 g/mol
Exact Mass260.09
IUPAC Name3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1c(F)cccc1F)=C2
InChIInChI=1S/C15H12F2NO/c1-10-4-2-5-11-8-18(9-19-15(10)11)14-12(16)6-3-7-13(14)17/h2-8H,9H2,1H3/q+1
InChIKeyYBPVXUXLAVCRGF-UHFFFAOYSA-N
XLogP3.39
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.39
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-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium (CID 20783355) is 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium is Cc1cccc2c1OC[N+](c1c(F)cccc1F)=C2.
What is the InChIKey of 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is YBPVXUXLAVCRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2NO/c1-10-4-2-5-11-8-18(9-19-15(10)11)14-12(16)6-3-7-13(14)17/h2-8H,9H2,1H3/q+1.
What are the key properties of 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 260.26 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).