2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

C13H15ClFN3O — CID 79798327

IUPAC2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-3-13(2,16)12-17-11(18-19-12)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7,16H2,1-2H3
InChIKeyQNBOOYXOOXWFIF-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.04
Rot. Bonds4

About 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 79798327) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID79798327
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-3-13(2,16)12-17-11(18-19-12)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7,16H2,1-2H3
InChIKeyQNBOOYXOOXWFIF-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430577
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63758295
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82802106
(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104880512
5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 63022649
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63350444
3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 63024375
4-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 63024030
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63021786
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63350532
N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342950

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 79798327) is 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(Cc2c(F)cccc2Cl)no1.
What is the InChIKey of 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is QNBOOYXOOXWFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-3-13(2,16)12-17-11(18-19-12)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 283.73 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 79798327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).