2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine

C16H13F3N2O3 — CID 10520962

IUPAC2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine
SMILESCC1(C)N=C(c2cccc[n+]2[O-])c2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C16H13F3N2O3/c1-15(2)20-14(12-5-3-4-8-21(12)22)11-9-10(23-16(17,18)19)6-7-13(11)24-15/h3-9H,1-2H3
InChIKeyZVNHAUSOSJJLMD-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.18
Rot. Bonds2

About 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine

2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine (PubChem CID 10520962) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine.

Molecular Properties

Compound Name2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine
PubChem CID10520962
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine
SMILESCC1(C)N=C(c2cccc[n+]2[O-])c2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C16H13F3N2O3/c1-15(2)20-14(12-5-3-4-8-21(12)22)11-9-10(23-16(17,18)19)6-7-13(11)24-15/h3-9H,1-2H3
InChIKeyZVNHAUSOSJJLMD-UHFFFAOYSA-N
XLogP3.18
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine
CID 10710946
6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
CID 54148838
2,2-dimethyl-6-(trifluoromethoxy)-1a,7b-dihydrooxireno[2,3-c]chromene
CID 14857401
2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one
CID 90912970
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
2-[2-chloro-5-(trifluoromethoxy)phenyl]-6-propylpyridine
CID 144912474
1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 22486103
2-(trifluoromethoxy)triphenylene
CID 154001040
2-[2-fluoro-5-(trifluoromethoxy)phenyl]furan
CID 168524951
2-phenyl-4-(trifluoromethoxy)benzenethiol
CID 90189291
1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium
CID 95046887
1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide
CID 175781284

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine?
The IUPAC name of 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine (CID 10520962) is 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine.
What is the SMILES notation for 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine?
The canonical SMILES for 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine is CC1(C)N=C(c2cccc[n+]2[O-])c2cc(OC(F)(F)F)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine?
The InChIKey is ZVNHAUSOSJJLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-15(2)20-14(12-5-3-4-8-21(12)22)11-9-10(23-16(17,18)19)6-7-13(11)24-15/h3-9H,1-2H3.
What are the key properties of 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine?
2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine has a molecular weight of 338.29 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine is sourced from PubChem (CID 10520962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).