5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline

C12H12FN3O — CID 171795351

IUPAC5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCc1ccc(-c2nc([C@H]3C[C@@H]3F)no2)cc1N
InChIInChI=1S/C12H12FN3O/c1-6-2-3-7(4-10(6)14)12-15-11(16-17-12)8-5-9(8)13/h2-4,8-9H,5,14H2,1H3/t8-,9-/m0/s1
InChIKeyURKZDHCRRQJSSE-IUCAKERBSA-N
MW233.25 g/mol
LogP2.45
Rot. Bonds2

About 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline

5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline (PubChem CID 171795351) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline
PubChem CID171795351
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCc1ccc(-c2nc([C@H]3C[C@@H]3F)no2)cc1N
InChIInChI=1S/C12H12FN3O/c1-6-2-3-7(4-10(6)14)12-15-11(16-17-12)8-5-9(8)13/h2-4,8-9H,5,14H2,1H3/t8-,9-/m0/s1
InChIKeyURKZDHCRRQJSSE-IUCAKERBSA-N
XLogP2.45
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 65412668
2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80619996
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 64982491
ethane;2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 171813495
5-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811688
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28539900
2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954570
2-methyl-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43103130
5-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 79614402
4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65421875
2-fluoro-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188328
2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872268

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The IUPAC name of 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline (CID 171795351) is 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline.
What is the SMILES notation for 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The canonical SMILES for 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline is Cc1ccc(-c2nc([C@H]3C[C@@H]3F)no2)cc1N.
What is the InChIKey of 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The InChIKey is URKZDHCRRQJSSE-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-6-2-3-7(4-10(6)14)12-15-11(16-17-12)8-5-9(8)13/h2-4,8-9H,5,14H2,1H3/t8-,9-/m0/s1.
What are the key properties of 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline?
5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline has a molecular weight of 233.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline is sourced from PubChem (CID 171795351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).