2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline

C11H10F3N3O2 — CID 66270093

IUPAC2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
SMILESCOCc1noc(-c2cc(C(F)(F)F)ccc2N)n1
InChIInChI=1S/C11H10F3N3O2/c1-18-5-9-16-10(19-17-9)7-4-6(11(12,13)14)2-3-8(7)15/h2-4H,5,15H2,1H3
InChIKeyRKIJZKVJBLTMMA-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.48
Rot. Bonds3

About 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline

2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline (PubChem CID 66270093) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
PubChem CID66270093
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
SMILESCOCc1noc(-c2cc(C(F)(F)F)ccc2N)n1
InChIInChI=1S/C11H10F3N3O2/c1-18-5-9-16-10(19-17-9)7-4-6(11(12,13)14)2-3-8(7)15/h2-4H,5,15H2,1H3
InChIKeyRKIJZKVJBLTMMA-UHFFFAOYSA-N
XLogP2.48
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline (CID 66270093) is 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline is COCc1noc(-c2cc(C(F)(F)F)ccc2N)n1.
What is the InChIKey of 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline?
The InChIKey is RKIJZKVJBLTMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-18-5-9-16-10(19-17-9)7-4-6(11(12,13)14)2-3-8(7)15/h2-4H,5,15H2,1H3.
What are the key properties of 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline?
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline has a molecular weight of 273.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 66270093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).