2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine

C17H10F6N2O4 — CID 12540831

IUPAC2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine
SMILESO=[N+]([O-])c1ccc(C2OC(c3ccccc3)=NC(C(F)(F)F)(C(F)(F)F)O2)cc1
InChIInChI=1S/C17H10F6N2O4/c18-16(19,20)15(17(21,22)23)24-13(10-4-2-1-3-5-10)28-14(29-15)11-6-8-12(9-7-11)25(26)27/h1-9,14H
InChIKeyZJWSQWOEJMZLME-UHFFFAOYSA-N
MW420.27 g/mol
LogP4.91
Rot. Bonds3

About 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine

2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine (PubChem CID 12540831) has the molecular formula C17H10F6N2O4 and a molecular weight of 420.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine
PubChem CID12540831
Molecular FormulaC17H10F6N2O4
Molecular Weight420.27 g/mol
Exact Mass420.05
IUPAC Name2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine
SMILESO=[N+]([O-])c1ccc(C2OC(c3ccccc3)=NC(C(F)(F)F)(C(F)(F)F)O2)cc1
InChIInChI=1S/C17H10F6N2O4/c18-16(19,20)15(17(21,22)23)24-13(10-4-2-1-3-5-10)28-14(29-15)11-6-8-12(9-7-11)25(26)27/h1-9,14H
InChIKeyZJWSQWOEJMZLME-UHFFFAOYSA-N
XLogP4.91
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(4R,6R)-4-(4-nitrophenyl)-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazine
CID 71444866
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 134953098
(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 15896957
1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 154270894
7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene
CID 177498058
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one
CID 5324023
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
4-[1-(4-nitrophenyl)-2,5-diphenyl-4,5-dihydroimidazol-4-yl]morpholine
CID 13117641
3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide
CID 142771216

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine?
The IUPAC name of 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine (CID 12540831) is 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine.
What is the SMILES notation for 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine?
The canonical SMILES for 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine is O=[N+]([O-])c1ccc(C2OC(c3ccccc3)=NC(C(F)(F)F)(C(F)(F)F)O2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine?
The InChIKey is ZJWSQWOEJMZLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O4/c18-16(19,20)15(17(21,22)23)24-13(10-4-2-1-3-5-10)28-14(29-15)11-6-8-12(9-7-11)25(26)27/h1-9,14H.
What are the key properties of 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine?
2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine has a molecular weight of 420.27 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine is sourced from PubChem (CID 12540831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).