4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride

C21H15ClF3N3O2 — CID 118730431

IUPAC4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
SMILESCl.Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1
InChIInChI=1S/C21H14F3N3O2.ClH/c22-21(23,24)15-5-11-18(12-6-15)28-17-9-3-13(4-10-17)19-26-20(29-27-19)14-1-7-16(25)8-2-14;/h1-12H,25H2;1H
InChIKeyBQPQCOCMAMWUDI-UHFFFAOYSA-N
MW433.82 g/mol
LogP6.22
Rot. Bonds4

About 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride

4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride (PubChem CID 118730431) has the molecular formula C21H15ClF3N3O2 and a molecular weight of 433.82 g/mol. Its IUPAC name is 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
PubChem CID118730431
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.82 g/mol
Exact Mass433.08
IUPAC Name4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
SMILESCl.Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1
InChIInChI=1S/C21H14F3N3O2.ClH/c22-21(23,24)15-5-11-18(12-6-15)28-17-9-3-13(4-10-17)19-26-20(29-27-19)14-1-7-16(25)8-2-14;/h1-12H,25H2;1H
InChIKeyBQPQCOCMAMWUDI-UHFFFAOYSA-N
XLogP6.22
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.82
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-{4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}acetamide
CID 2201684
N-{4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-(4-methoxyphenyl)acetamide
CID 3236909
2-(4-methoxyphenyl)-N-{4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}acetamide
CID 3238986
N-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 3425642
1-[4-{3-[2-(Trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-YL}-2-(trifluoromethyl)phenyl]piperidine
CID 25255175
5-(4-Piperidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 25255873
4-({4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}amino)benzamide
CID 1831489
N-(4-phenoxyphenyl)-5-phenyl-1,2,4-oxadiazole-3-carboxamide
CID 1479475
4-[4-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzamide
CID 1971769
N-(4-acetylphenyl)-2-{2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy}acetamide
CID 16016125
N-(2-Fluorophenyl)-3-[4-(5-phenyl-1,2,4-oxadiazol-3-YL)phenoxy]azetidine-1-carboxamide
CID 124042788
3-(4-Methoxybenzyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 875047

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The IUPAC name of 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride (CID 118730431) is 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride.
What is the SMILES notation for 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The canonical SMILES for 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride is Cl.Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1.
What is the InChIKey of 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The InChIKey is BQPQCOCMAMWUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2.ClH/c22-21(23,24)15-5-11-18(12-6-15)28-17-9-3-13(4-10-17)19-26-20(29-27-19)14-1-7-16(25)8-2-14;/h1-12H,25H2;1H.
What are the key properties of 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride has a molecular weight of 433.82 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride is sourced from PubChem (CID 118730431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).