3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium

C16H12F4NO+ — CID 20770176

IUPAC3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1cc(F)cc(C(F)(F)F)c1)=C2
InChIInChI=1S/C16H12F4NO/c1-10-3-2-4-11-8-21(9-22-15(10)11)14-6-12(16(18,19)20)5-13(17)7-14/h2-8H,9H2,1H3/q+1
InChIKeyYOJASHNTGULFGD-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.27
Rot. Bonds1

About 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium

3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20770176) has the molecular formula C16H12F4NO+ and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
PubChem CID20770176
Molecular FormulaC16H12F4NO+
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1cc(F)cc(C(F)(F)F)c1)=C2
InChIInChI=1S/C16H12F4NO/c1-10-3-2-4-11-8-21(9-22-15(10)11)14-6-12(16(18,19)20)5-13(17)7-14/h2-8H,9H2,1H3/q+1
InChIKeyYOJASHNTGULFGD-UHFFFAOYSA-N
XLogP4.27
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 54.27
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-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium (CID 20770176) is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium is Cc1cccc2c1OC[N+](c1cc(F)cc(C(F)(F)F)c1)=C2.
What is the InChIKey of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is YOJASHNTGULFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4NO/c1-10-3-2-4-11-8-21(9-22-15(10)11)14-6-12(16(18,19)20)5-13(17)7-14/h2-8H,9H2,1H3/q+1.
What are the key properties of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium?
3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 310.27 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20770176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).