3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine

C12H13F2N3O — CID 43658638

IUPAC3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C12H13F2N3O/c1-15-6-2-3-11-16-12(17-18-11)8-4-5-9(13)10(14)7-8/h4-5,7,15H,2-3,6H2,1H3
InChIKeyONOBGQRXUNMWSX-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.17
Rot. Bonds5

About 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (PubChem CID 43658638) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
PubChem CID43658638
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C12H13F2N3O/c1-15-6-2-3-11-16-12(17-18-11)8-4-5-9(13)10(14)7-8/h4-5,7,15H,2-3,6H2,1H3
InChIKeyONOBGQRXUNMWSX-UHFFFAOYSA-N
XLogP2.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104880887
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348620
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846767
5-(2-chloroethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 43658624
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62944820
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 107923497
4-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butyl]morpholine
CID 154631714
3-(3,4-difluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 62594651
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 54933411
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
N-methyl-4-[5-[4-(methylamino)butyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154660937

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (CID 43658638) is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is CNCCCc1nc(-c2ccc(F)c(F)c2)no1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is ONOBGQRXUNMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-15-6-2-3-11-16-12(17-18-11)8-4-5-9(13)10(14)7-8/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 253.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 43658638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).