1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine

C13H16FN3O — CID 63349041

IUPAC1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(-c2cccc(F)c2)no1)NC
InChIInChI=1S/C13H16FN3O/c1-3-11(15-2)8-12-16-13(17-18-12)9-5-4-6-10(14)7-9/h4-7,11,15H,3,8H2,1-2H3
InChIKeyKCUAEGDCSMPVPM-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.42
Rot. Bonds5

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

1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 63349041) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID63349041
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(-c2cccc(F)c2)no1)NC
InChIInChI=1S/C13H16FN3O/c1-3-11(15-2)8-12-16-13(17-18-12)9-5-4-6-10(14)7-9/h4-7,11,15H,3,8H2,1-2H3
InChIKeyKCUAEGDCSMPVPM-UHFFFAOYSA-N
XLogP2.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 63348646
1-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348720
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350334
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 63348511
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63346038
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 115568616
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348390
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 114331208
1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63347983
1-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
CID 63351233
N-ethyl-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 55200693
3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole
CID 99037879

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 63349041) is 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CCC(Cc1nc(-c2cccc(F)c2)no1)NC.
What is the InChIKey of 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is KCUAEGDCSMPVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-11(15-2)8-12-16-13(17-18-12)9-5-4-6-10(14)7-9/h4-7,11,15H,3,8H2,1-2H3.
What are the key properties of 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 249.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 63349041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).