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

C13H15F2N3O — CID 63348620

IUPAC4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C13H15F2N3O/c1-8(16-2)3-6-12-17-13(18-19-12)9-4-5-10(14)11(15)7-9/h4-5,7-8,16H,3,6H2,1-2H3
InChIKeyBDSMAACCLVRAQE-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.56
Rot. Bonds5

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

4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 63348620) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID63348620
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C13H15F2N3O/c1-8(16-2)3-6-12-17-13(18-19-12)9-4-5-10(14)11(15)7-9/h4-5,7-8,16H,3,6H2,1-2H3
InChIKeyBDSMAACCLVRAQE-UHFFFAOYSA-N
XLogP2.56
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55201837
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 107915853
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846767
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43658638
5-(2-chloroethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 43658624
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350438
4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349523
2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072269
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348439

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 63348620) is 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CNC(C)CCc1nc(-c2ccc(F)c(F)c2)no1.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is BDSMAACCLVRAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-8(16-2)3-6-12-17-13(18-19-12)9-4-5-10(14)11(15)7-9/h4-5,7-8,16H,3,6H2,1-2H3.
What are the key properties of 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 267.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 63348620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).