4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium

C17H11F5NO+ — CID 21342591

IUPAC4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium
SMILESCC1=[N+](c2c(F)c(F)c(F)c(F)c2F)COC(c2ccccc2)=C1
InChIInChI=1S/C17H11F5NO/c1-9-7-11(10-5-3-2-4-6-10)24-8-23(9)17-15(21)13(19)12(18)14(20)16(17)22/h2-7H,8H2,1H3/q+1
InChIKeyYULMQZXCPMFTGA-UHFFFAOYSA-N
MW340.27 g/mol
LogP4.52
Rot. Bonds2

About 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium

4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium (PubChem CID 21342591) has the molecular formula C17H11F5NO+ and a molecular weight of 340.27 g/mol. Its IUPAC name is 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium.

Molecular Properties

Compound Name4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium
PubChem CID21342591
Molecular FormulaC17H11F5NO+
Molecular Weight340.27 g/mol
Exact Mass340.08
IUPAC Name4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium
SMILESCC1=[N+](c2c(F)c(F)c(F)c(F)c2F)COC(c2ccccc2)=C1
InChIInChI=1S/C17H11F5NO/c1-9-7-11(10-5-3-2-4-6-10)24-8-23(9)17-15(21)13(19)12(18)14(20)16(17)22/h2-7H,8H2,1H3/q+1
InChIKeyYULMQZXCPMFTGA-UHFFFAOYSA-N
XLogP4.52
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,6-diphenyl-4-pyridin-2-yl-2H-1,3-oxazin-3-ium
CID 21342496
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CID 24827241
1,3-benzodioxole;1,1'-biphenyl
CID 161120601
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
benzene;1,1'-biphenyl;ethane
CID 158550617
benzene;tris(1,1'-biphenyl)
CID 162155747
1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene
CID 121333824
3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium
CID 91185375
1,1'-biphenyl;toluene
CID 18366440
1,1'-biphenyl;cycloheptane
CID 174877368
1,1'-biphenyl;ethane;hydrobromide
CID 90342014
3-benzylidene-5-phenylfuran
CID 169094346

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium?
The IUPAC name of 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium (CID 21342591) is 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium.
What is the SMILES notation for 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium?
The canonical SMILES for 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium is CC1=[N+](c2c(F)c(F)c(F)c(F)c2F)COC(c2ccccc2)=C1.
What is the InChIKey of 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium?
The InChIKey is YULMQZXCPMFTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5NO/c1-9-7-11(10-5-3-2-4-6-10)24-8-23(9)17-15(21)13(19)12(18)14(20)16(17)22/h2-7H,8H2,1H3/q+1.
What are the key properties of 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium?
4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium has a molecular weight of 340.27 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium is sourced from PubChem (CID 21342591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).