6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium

C15H13FNO+ — CID 22968557

IUPAC6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(F)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C15H13FNO/c1-11-7-13(16)8-12-9-17(10-18-15(11)12)14-5-3-2-4-6-14/h2-9H,10H2,1H3/q+1
InChIKeyLYVDHASRSQDBHE-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.25
Rot. Bonds1

About 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium

6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968557) has the molecular formula C15H13FNO+ and a molecular weight of 242.27 g/mol. Its IUPAC name is 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968557
Molecular FormulaC15H13FNO+
Molecular Weight242.27 g/mol
Exact Mass242.10
IUPAC Name6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(F)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C15H13FNO/c1-11-7-13(16)8-12-9-17(10-18-15(11)12)14-5-3-2-4-6-14/h2-9H,10H2,1H3/q+1
InChIKeyLYVDHASRSQDBHE-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'}

Analyze 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968557) is 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium is Cc1cc(F)cc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is LYVDHASRSQDBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FNO/c1-11-7-13(16)8-12-9-17(10-18-15(11)12)14-5-3-2-4-6-14/h2-9H,10H2,1H3/q+1.
What are the key properties of 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
6-fluoro-8-methyl-3-phenyl-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 6-fluoro-8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).