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

C12H12FN3O — CID 65421875

IUPAC4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CC1c1noc(-c2cc(F)ccc2N)n1
InChIInChI=1S/C12H12FN3O/c1-6-4-8(6)11-15-12(17-16-11)9-5-7(13)2-3-10(9)14/h2-3,5-6,8H,4,14H2,1H3
InChIKeyDZRCUAFLJKRCIA-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.58
Rot. Bonds2

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

4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65421875) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65421875
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CC1c1noc(-c2cc(F)ccc2N)n1
InChIInChI=1S/C12H12FN3O/c1-6-4-8(6)11-15-12(17-16-11)9-5-7(13)2-3-10(9)14/h2-3,5-6,8H,4,14H2,1H3
InChIKeyDZRCUAFLJKRCIA-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65421875) is 4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline is CC1CC1c1noc(-c2cc(F)ccc2N)n1.
What is the InChIKey of 4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DZRCUAFLJKRCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-6-4-8(6)11-15-12(17-16-11)9-5-7(13)2-3-10(9)14/h2-3,5-6,8H,4,14H2,1H3.
What are the key properties of 4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 233.25 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65421875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).