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

C14H17F2N3O — CID 63350013

IUPAC3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C14H17F2N3O/c1-8(9(2)17-3)14-18-13(19-20-14)6-10-4-11(15)7-12(16)5-10/h4-5,7-9,17H,6H2,1-3H3
InChIKeyYZOJVGZTDKAPMP-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.65
Rot. Bonds5

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

3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 63350013) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID63350013
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C14H17F2N3O/c1-8(9(2)17-3)14-18-13(19-20-14)6-10-4-11(15)7-12(16)5-10/h4-5,7-9,17H,6H2,1-3H3
InChIKeyYZOJVGZTDKAPMP-UHFFFAOYSA-N
XLogP2.65
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole
CID 54959267
1-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 61496533
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 63349816
N-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352252
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63352547
2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63560275
(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 107836774
1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478079
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347609
[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-thiophen-2-ylmethanamine
CID 115284923
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 63347742
2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62817982

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 63350013) is 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CNC(C)C(C)c1nc(Cc2cc(F)cc(F)c2)no1.
What is the InChIKey of 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is YZOJVGZTDKAPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-8(9(2)17-3)14-18-13(19-20-14)6-10-4-11(15)7-12(16)5-10/h4-5,7-9,17H,6H2,1-3H3.
What are the key properties of 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 281.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 63350013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).