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

C16H13F3NO+ — CID 22968445

IUPAC8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2
InChIInChI=1S/C16H13F3NO/c1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19/h2-9H,10H2,1H3/q+1
InChIKeyIXUVWRSGPCZPAB-UHFFFAOYSA-N
MW292.28 g/mol
LogP4.13
Rot. Bonds1

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

8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium (PubChem CID 22968445) has the molecular formula C16H13F3NO+ and a molecular weight of 292.28 g/mol. Its IUPAC name is 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
PubChem CID22968445
Molecular FormulaC16H13F3NO+
Molecular Weight292.28 g/mol
Exact Mass292.09
IUPAC Name8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2
InChIInChI=1S/C16H13F3NO/c1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19/h2-9H,10H2,1H3/q+1
InChIKeyIXUVWRSGPCZPAB-UHFFFAOYSA-N
XLogP4.13
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 54.13
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-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide
CID 134154820
8-Methoxy-2-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide
CID 134135860
2-(4-Fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134136183
8-Methoxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide
CID 134142665
8-Methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium bromide
CID 134145746
2-(2-Fluorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134146490
8-Methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 21135334
N-(p-(Bis(2-fluoroethyl)amino)benzylidene)-p-anisidine
CID 14702
N-((2-Methoxyphenyl)methylene)-4-(4-(4-methylphenyl)-1-piperazinyl)benzenamine
CID 54320
N-(2-Methoxybenzylidene)-P-toluidine
CID 913924
6-Methyl-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 45104901
3-(4-Fluorophenyl)-8-methyl-2,4-dihydro-1,3-benzoxazine
CID 46886876

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium (CID 22968445) is 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium is Cc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2.
What is the InChIKey of 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The InChIKey is IXUVWRSGPCZPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3NO/c1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19/h2-9H,10H2,1H3/q+1.
What are the key properties of 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium has a molecular weight of 292.28 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).