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'}

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Related Compounds

2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
CID 115345312
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472687
2-fluoro-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188189
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 169227755
3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5311734
5-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 167795893
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 63112617
5-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103472509
2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 55177881
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779

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).