1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C13H12F3N3O2 — CID 120859978

IUPAC1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3ccc(F)cc3OC(F)F)n2)CCC1
InChIInChI=1S/C13H12F3N3O2/c14-7-2-3-8(9(6-7)20-12(15)16)10-18-11(19-21-10)13(17)4-1-5-13/h2-3,6,12H,1,4-5,17H2
InChIKeyNZUAGFYJJCIPGT-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.82
Rot. Bonds4

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

1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859978) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859978
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3ccc(F)cc3OC(F)F)n2)CCC1
InChIInChI=1S/C13H12F3N3O2/c14-7-2-3-8(9(6-7)20-12(15)16)10-18-11(19-21-10)13(17)4-1-5-13/h2-3,6,12H,1,4-5,17H2
InChIKeyNZUAGFYJJCIPGT-UHFFFAOYSA-N
XLogP2.82
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859978) is 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is NC1(c2noc(-c3ccc(F)cc3OC(F)F)n2)CCC1.
What is the InChIKey of 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is NZUAGFYJJCIPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-7-2-3-8(9(6-7)20-12(15)16)10-18-11(19-21-10)13(17)4-1-5-13/h2-3,6,12H,1,4-5,17H2.
What are the key properties of 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 299.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).