2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

C13H15F2N3O — CID 81072269

IUPAC2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C13H15F2N3O/c1-2-8(7-16)5-12-17-13(18-19-12)9-3-4-10(14)11(15)6-9/h3-4,6,8H,2,5,7,16H2,1H3
InChIKeyQYZODOZMOYEKEN-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.54
Rot. Bonds5

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

2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81072269) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81072269
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C13H15F2N3O/c1-2-8(7-16)5-12-17-13(18-19-12)9-3-4-10(14)11(15)6-9/h3-4,6,8H,2,5,7,16H2,1H3
InChIKeyQYZODOZMOYEKEN-UHFFFAOYSA-N
XLogP2.54
TPSA64.94 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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157591
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072848
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073319
(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916087
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072768
4-[5-[2-(aminomethyl)-4-methylpentyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810169
1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 55202613
2-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072670
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81072269) is 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(-c2ccc(F)c(F)c2)no1.
What is the InChIKey of 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is QYZODOZMOYEKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-2-8(7-16)5-12-17-13(18-19-12)9-3-4-10(14)11(15)6-9/h3-4,6,8H,2,5,7,16H2,1H3.
What are the key properties of 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 267.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81072269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).