2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine

C11H10ClF2N3O — CID 82773184

IUPAC2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2cc(F)c(Cl)cc2F)n1
InChIInChI=1S/C11H10ClF2N3O/c1-15-3-2-10-16-11(18-17-10)6-4-9(14)7(12)5-8(6)13/h4-5,15H,2-3H2,1H3
InChIKeyGWTFCXYGMZOEHC-UHFFFAOYSA-N
MW273.67 g/mol
LogP2.43
Rot. Bonds4

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

2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 82773184) has the molecular formula C11H10ClF2N3O and a molecular weight of 273.67 g/mol. Its IUPAC name is 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID82773184
Molecular FormulaC11H10ClF2N3O
Molecular Weight273.67 g/mol
Exact Mass273.05
IUPAC Name2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2cc(F)c(Cl)cc2F)n1
InChIInChI=1S/C11H10ClF2N3O/c1-15-3-2-10-16-11(18-17-10)6-4-9(14)7(12)5-8(6)13/h4-5,15H,2-3H2,1H3
InChIKeyGWTFCXYGMZOEHC-UHFFFAOYSA-N
XLogP2.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 82773184) is 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(-c2cc(F)c(Cl)cc2F)n1.
What is the InChIKey of 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is GWTFCXYGMZOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3O/c1-15-3-2-10-16-11(18-17-10)6-4-9(14)7(12)5-8(6)13/h4-5,15H,2-3H2,1H3.
What are the key properties of 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 273.67 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 82773184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).