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

C14H11FNO+ — CID 22968390

IUPAC8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESFc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C14H11FNO/c15-13-8-4-5-11-9-16(10-17-14(11)13)12-6-2-1-3-7-12/h1-9H,10H2/q+1
InChIKeyHDYAOSJPSSOFOH-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.94
Rot. Bonds1

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

8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968390) has the molecular formula C14H11FNO+ and a molecular weight of 228.25 g/mol. Its IUPAC name is 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968390
Molecular FormulaC14H11FNO+
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESFc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C14H11FNO/c15-13-8-4-5-11-9-16(10-17-14(11)13)12-6-2-1-3-7-12/h1-9H,10H2/q+1
InChIKeyHDYAOSJPSSOFOH-UHFFFAOYSA-N
XLogP2.94
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.94
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 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968390) is 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium is Fc1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is HDYAOSJPSSOFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FNO/c15-13-8-4-5-11-9-16(10-17-14(11)13)12-6-2-1-3-7-12/h1-9H,10H2/q+1.
What are the key properties of 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium?
8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 228.25 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).