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

C17H12F6NO+ — CID 20783343

IUPAC3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1cc(C(F)(F)F)ccc1C(F)(F)F)=C2
InChIInChI=1S/C17H12F6NO/c1-10-3-2-4-11-8-24(9-25-15(10)11)14-7-12(16(18,19)20)5-6-13(14)17(21,22)23/h2-8H,9H2,1H3/q+1
InChIKeyPIIDZISPVBHCPN-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.15
Rot. Bonds1

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

3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20783343) has the molecular formula C17H12F6NO+ and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
PubChem CID20783343
Molecular FormulaC17H12F6NO+
Molecular Weight360.28 g/mol
Exact Mass360.08
IUPAC Name3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1cc(C(F)(F)F)ccc1C(F)(F)F)=C2
InChIInChI=1S/C17H12F6NO/c1-10-3-2-4-11-8-24(9-25-15(10)11)14-7-12(16(18,19)20)5-6-13(14)17(21,22)23/h2-8H,9H2,1H3/q+1
InChIKeyPIIDZISPVBHCPN-UHFFFAOYSA-N
XLogP5.15
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.15
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-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium (CID 20783343) is 3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium is Cc1cccc2c1OC[N+](c1cc(C(F)(F)F)ccc1C(F)(F)F)=C2.
What is the InChIKey of 3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is PIIDZISPVBHCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6NO/c1-10-3-2-4-11-8-24(9-25-15(10)11)14-7-12(16(18,19)20)5-6-13(14)17(21,22)23/h2-8H,9H2,1H3/q+1.
What are the key properties of 3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium?
3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 360.28 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).