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

C13H15ClFN3O — CID 62945976

IUPAC1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-3-7(2)11(16)13-17-12(18-19-13)9-5-4-8(15)6-10(9)14/h4-7,11H,3,16H2,1-2H3
InChIKeyPIEMHWCXVMOVDK-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.58
Rot. Bonds4

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

1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 62945976) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID62945976
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-3-7(2)11(16)13-17-12(18-19-13)9-5-4-8(15)6-10(9)14/h4-7,11H,3,16H2,1-2H3
InChIKeyPIEMHWCXVMOVDK-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 62945976) is 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)C(N)c1nc(-c2ccc(F)cc2Cl)no1.
What is the InChIKey of 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is PIEMHWCXVMOVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-3-7(2)11(16)13-17-12(18-19-13)9-5-4-8(15)6-10(9)14/h4-7,11H,3,16H2,1-2H3.
What are the key properties of 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 283.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 62945976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).