trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium

C21H23F3N3O2+ — CID 156518203

IUPACtrimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOc1cccc(-c2cnc(Nc3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C21H23F3N3O2/c1-27(2,3)11-12-28-18-6-4-5-15(13-18)19-14-25-20(29-19)26-17-9-7-16(8-10-17)21(22,23)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,26)/q+1
InChIKeyUULPRIOFHGVMFO-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.19
Rot. Bonds7

About trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium

trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium (PubChem CID 156518203) has the molecular formula C21H23F3N3O2+ and a molecular weight of 406.43 g/mol. Its IUPAC name is trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium
PubChem CID156518203
Molecular FormulaC21H23F3N3O2+
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Nametrimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOc1cccc(-c2cnc(Nc3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C21H23F3N3O2/c1-27(2,3)11-12-28-18-6-4-5-15(13-18)19-14-25-20(29-19)26-17-9-7-16(8-10-17)21(22,23)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,26)/q+1
InChIKeyUULPRIOFHGVMFO-UHFFFAOYSA-N
XLogP5.19
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,5-Diphenyl-2-oxazolamine
CID 5329404
N-(2-methoxyphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329844
N-(3-methylphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329849
N-(3,4-dimethoxyphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329852
N-(3,5-dimethoxyphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329853
N-(4-phenoxyphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329851
N-(3-phenoxyphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329846
N-(3-methoxy-4-oxazol-5-yl-phenyl)-5-(3-methoxyphenyl)oxazol-2-amine
CID 497775
2-Methoxy-4-(5-phenyl-oxazol-2-ylamino)-benzonitrile
CID 18184806
Methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate
CID 139434477
Methyl 4-[2-(2-fluoroanilino)-1,3-oxazol-5-yl]benzoate
CID 139434494
N-(2-methoxyphenyl)-5-phenyl-1,3-oxazol-2-amine;hydrochloride
CID 11231939

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium (CID 156518203) is trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium is C[N+](C)(C)CCOc1cccc(-c2cnc(Nc3ccc(C(F)(F)F)cc3)o2)c1.
What is the InChIKey of trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium?
The InChIKey is UULPRIOFHGVMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N3O2/c1-27(2,3)11-12-28-18-6-4-5-15(13-18)19-14-25-20(29-19)26-17-9-7-16(8-10-17)21(22,23)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,26)/q+1.
What are the key properties of trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium?
trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium has a molecular weight of 406.43 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenoxy]ethyl]azanium is sourced from PubChem (CID 156518203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).