8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium

C18H11F9NO+ — CID 20783752

IUPAC8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)=C2
InChIInChI=1S/C18H11F9NO/c1-9-3-2-4-10-7-28(8-29-15(9)10)14-12(17(22,23)24)5-11(16(19,20)21)6-13(14)18(25,26)27/h2-7H,8H2,1H3/q+1
InChIKeyKONPROBAGYZJGD-UHFFFAOYSA-N
MW428.27 g/mol
LogP6.16
Rot. Bonds1

About 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium

8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium (PubChem CID 20783752) has the molecular formula C18H11F9NO+ and a molecular weight of 428.27 g/mol. Its IUPAC name is 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
PubChem CID20783752
Molecular FormulaC18H11F9NO+
Molecular Weight428.27 g/mol
Exact Mass428.07
IUPAC Name8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)=C2
InChIInChI=1S/C18H11F9NO/c1-9-3-2-4-10-7-28(8-29-15(9)10)14-12(17(22,23)24)5-11(16(19,20)21)6-13(14)18(25,26)27/h2-7H,8H2,1H3/q+1
InChIKeyKONPROBAGYZJGD-UHFFFAOYSA-N
XLogP6.16
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 56.16
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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Related Compounds

8-Methoxy-2-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide
CID 134135860
8-Methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide
CID 134142665
N-(p-(Bis(2-fluoroethyl)amino)benzylidene)-p-anisidine
CID 14702
3-[3-fluoro-5-(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20770176
3-[2,3-Bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one
CID 20783334
3-[2,3-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783335
3-(2,3-Difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one
CID 20783336
3-(2,3-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783337
3-[2,4-Bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one
CID 20783338
3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783339
3-[2,5-Bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one
CID 20783342
3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783343

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium (CID 20783752) is 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium is Cc1cccc2c1OC[N+](c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)=C2.
What is the InChIKey of 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The InChIKey is KONPROBAGYZJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F9NO/c1-9-3-2-4-10-7-28(8-29-15(9)10)14-12(17(22,23)24)5-11(16(19,20)21)6-13(14)18(25,26)27/h2-7H,8H2,1H3/q+1.
What are the key properties of 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium has a molecular weight of 428.27 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).