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

C13H16FN3O2 — CID 116702974

IUPAC2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2ccc(N)c(F)c2)n1)C(C)C
InChIInChI=1S/C13H16FN3O2/c1-7(2)11(18-3)12-16-13(19-17-12)8-4-5-10(15)9(14)6-8/h4-7,11H,15H2,1-3H3
InChIKeyGGXJEHYFBIMCNY-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.80
Rot. Bonds4

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

2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116702974) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116702974
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2ccc(N)c(F)c2)n1)C(C)C
InChIInChI=1S/C13H16FN3O2/c1-7(2)11(18-3)12-16-13(19-17-12)8-4-5-10(15)9(14)6-8/h4-7,11H,15H2,1-3H3
InChIKeyGGXJEHYFBIMCNY-UHFFFAOYSA-N
XLogP2.80
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.80
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-fluoro-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79613731
4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702940
[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116702892
2-fluoro-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188189
2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116703123
5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-methoxyaniline
CID 116703236
5-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 79614402
2-chloro-6-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051211
1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62921233
2-chloro-5-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79614235
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835
1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633744

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116702974) is 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline is COC(c1noc(-c2ccc(N)c(F)c2)n1)C(C)C.
What is the InChIKey of 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GGXJEHYFBIMCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-7(2)11(18-3)12-16-13(19-17-12)8-4-5-10(15)9(14)6-8/h4-7,11H,15H2,1-3H3.
What are the key properties of 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 265.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116702974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).