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

C14H17ClFN3O — CID 82803010

IUPAC1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc(Cc2cccc(Cl)c2F)no1
InChIInChI=1S/C14H17ClFN3O/c1-8(2)6-11(17)14-18-12(19-20-14)7-9-4-3-5-10(15)13(9)16/h3-5,8,11H,6-7,17H2,1-2H3
InChIKeyNKKHZNBMWGBORQ-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.50
Rot. Bonds5

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

1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 82803010) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID82803010
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc(Cc2cccc(Cl)c2F)no1
InChIInChI=1S/C14H17ClFN3O/c1-8(2)6-11(17)14-18-12(19-20-14)7-9-4-3-5-10(15)13(9)16/h3-5,8,11H,6-7,17H2,1-2H3
InChIKeyNKKHZNBMWGBORQ-UHFFFAOYSA-N
XLogP3.50
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 82803010) is 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)CC(N)c1nc(Cc2cccc(Cl)c2F)no1.
What is the InChIKey of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is NKKHZNBMWGBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-8(2)6-11(17)14-18-12(19-20-14)7-9-4-3-5-10(15)13(9)16/h3-5,8,11H,6-7,17H2,1-2H3.
What are the key properties of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 297.76 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 82803010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).