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

C11H10F3N3O3 — CID 82007554

IUPAC4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1cc(N)c(-c2nc(C(F)(F)F)no2)cc1OC
InChIInChI=1S/C11H10F3N3O3/c1-18-7-3-5(6(15)4-8(7)19-2)9-16-10(17-20-9)11(12,13)14/h3-4H,15H2,1-2H3
InChIKeyPTZIDQSREMUXOO-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.35
Rot. Bonds3

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

4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 82007554) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID82007554
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1cc(N)c(-c2nc(C(F)(F)F)no2)cc1OC
InChIInChI=1S/C11H10F3N3O3/c1-18-7-3-5(6(15)4-8(7)19-2)9-16-10(17-20-9)11(12,13)14/h3-4H,15H2,1-2H3
InChIKeyPTZIDQSREMUXOO-UHFFFAOYSA-N
XLogP2.35
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 82007554) is 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline is COc1cc(N)c(-c2nc(C(F)(F)F)no2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PTZIDQSREMUXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c1-18-7-3-5(6(15)4-8(7)19-2)9-16-10(17-20-9)11(12,13)14/h3-4H,15H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline?
4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 289.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 82007554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).