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

C11H11ClFN3O — CID 82880062

IUPAC2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H11ClFN3O/c1-6(5-14)10-15-11(17-16-10)7-2-3-9(13)8(12)4-7/h2-4,6H,5,14H2,1H3
InChIKeyQLGKQXBWAGTYQX-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.59
Rot. Bonds3

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

2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 82880062) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID82880062
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H11ClFN3O/c1-6(5-14)10-15-11(17-16-10)7-2-3-9(13)8(12)4-7/h2-4,6H,5,14H2,1H3
InChIKeyQLGKQXBWAGTYQX-UHFFFAOYSA-N
XLogP2.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 82880062) is 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CC(CN)c1noc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is QLGKQXBWAGTYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-6(5-14)10-15-11(17-16-10)7-2-3-9(13)8(12)4-7/h2-4,6H,5,14H2,1H3.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 255.68 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 82880062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).