4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline

C13H15F2N3O2 — CID 116702940

IUPAC4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2cc(F)c(F)cc2N)n1)C(C)C
InChIInChI=1S/C13H15F2N3O2/c1-6(2)11(19-3)12-17-13(20-18-12)7-4-8(14)9(15)5-10(7)16/h4-6,11H,16H2,1-3H3
InChIKeyODMOUBFASCXAGK-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.94
Rot. Bonds4

About 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline

4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116702940) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116702940
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2cc(F)c(F)cc2N)n1)C(C)C
InChIInChI=1S/C13H15F2N3O2/c1-6(2)11(19-3)12-17-13(20-18-12)7-4-8(14)9(15)5-10(7)16/h4-6,11H,16H2,1-3H3
InChIKeyODMOUBFASCXAGK-UHFFFAOYSA-N
XLogP2.94
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704070
2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702974
2-chloro-6-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051211
5-fluoro-2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79613649
2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965239
4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136886110
2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 116702939
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61324177
2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 79613479
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)naphthalen-2-amine
CID 29041458
[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116702892

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116702940) is 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline is COC(c1noc(-c2cc(F)c(F)cc2N)n1)C(C)C.
What is the InChIKey of 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ODMOUBFASCXAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-6(2)11(19-3)12-17-13(20-18-12)7-4-8(14)9(15)5-10(7)16/h4-6,11H,16H2,1-3H3.
What are the key properties of 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 283.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116702940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).