3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine

C13H14ClF2N3O — CID 82772686

IUPAC3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(-c2cc(F)c(Cl)cc2F)n1
InChIInChI=1S/C13H14ClF2N3O/c1-3-13(17,4-2)12-18-11(20-19-12)7-5-10(16)8(14)6-9(7)15/h5-6H,3-4,17H2,1-2H3
InChIKeyQOJRRJFYSOQDFJ-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.64
Rot. Bonds4

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

3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine (PubChem CID 82772686) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
PubChem CID82772686
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC Name3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(-c2cc(F)c(Cl)cc2F)n1
InChIInChI=1S/C13H14ClF2N3O/c1-3-13(17,4-2)12-18-11(20-19-12)7-5-10(16)8(14)6-9(7)15/h5-6H,3-4,17H2,1-2H3
InChIKeyQOJRRJFYSOQDFJ-UHFFFAOYSA-N
XLogP3.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The IUPAC name of 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine (CID 82772686) is 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine.
What is the SMILES notation for 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The canonical SMILES for 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine is CCC(N)(CC)c1noc(-c2cc(F)c(Cl)cc2F)n1.
What is the InChIKey of 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The InChIKey is QOJRRJFYSOQDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c1-3-13(17,4-2)12-18-11(20-19-12)7-5-10(16)8(14)6-9(7)15/h5-6H,3-4,17H2,1-2H3.
What are the key properties of 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine has a molecular weight of 301.72 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine is sourced from PubChem (CID 82772686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).