2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C12H12F3N3O2 — CID 84599390

IUPAC2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOCCc1noc(CNc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C12H12F3N3O2/c1-19-3-2-11-17-12(20-18-11)6-16-10-5-8(14)7(13)4-9(10)15/h4-5,16H,2-3,6H2,1H3
InChIKeyFYTKAILRDWDGDT-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.29
Rot. Bonds6

About 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 84599390) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID84599390
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOCCc1noc(CNc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C12H12F3N3O2/c1-19-3-2-11-17-12(20-18-11)6-16-10-5-8(14)7(13)4-9(10)15/h4-5,16H,2-3,6H2,1H3
InChIKeyFYTKAILRDWDGDT-UHFFFAOYSA-N
XLogP2.29
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 84599390) is 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is COCCc1noc(CNc2cc(F)c(F)cc2F)n1.
What is the InChIKey of 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is FYTKAILRDWDGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-19-3-2-11-17-12(20-18-11)6-16-10-5-8(14)7(13)4-9(10)15/h4-5,16H,2-3,6H2,1H3.
What are the key properties of 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 287.24 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 84599390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).