[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride

C13H13ClF3N3O2 — CID 142514896

IUPAC[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride
SMILESCCOC(=[NH2+])Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.[Cl-]
InChIInChI=1S/C13H12F3N3O2.ClH/c1-2-20-10(17)7-8-3-5-9(6-4-8)11-18-12(21-19-11)13(14,15)16;/h3-6,17H,2,7H2,1H3;1H
InChIKeyCFNMOBUXIUXYAK-UHFFFAOYSA-N
MW335.71 g/mol
LogP-1.50
Rot. Bonds4

About [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride

[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride (PubChem CID 142514896) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride.

Molecular Properties

Compound Name[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride
PubChem CID142514896
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC Name[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride
SMILESCCOC(=[NH2+])Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.[Cl-]
InChIInChI=1S/C13H12F3N3O2.ClH/c1-2-20-10(17)7-8-3-5-9(6-4-8)11-18-12(21-19-11)13(14,15)16;/h3-6,17H,2,7H2,1H3;1H
InChIKeyCFNMOBUXIUXYAK-UHFFFAOYSA-N
XLogP-1.50
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride 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

N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
1-(5-methyl-2-pyridinyl)-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 176889416
1-ethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 153399218
1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326270
ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
CID 137420113
ethyl N-methoxy-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 153313569
ethyl 5-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 139532664
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate
CID 146521241
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624

Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride?
The IUPAC name of [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride (CID 142514896) is [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride.
What is the SMILES notation for [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride?
The canonical SMILES for [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride is CCOC(=[NH2+])Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.[Cl-].
What is the InChIKey of [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride?
The InChIKey is CFNMOBUXIUXYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2.ClH/c1-2-20-10(17)7-8-3-5-9(6-4-8)11-18-12(21-19-11)13(14,15)16;/h3-6,17H,2,7H2,1H3;1H.
What are the key properties of [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride?
[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride has a molecular weight of 335.71 g/mol, XLogP of -1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride is sourced from PubChem (CID 142514896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).