3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine

C12H11F4NO3 — CID 165144054

IUPAC3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine
SMILESNC1CC(Oc2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1
InChIInChI=1S/C12H11F4NO3/c13-11(14)12(15,16)20-10-5-7(1-2-9(10)19-11)18-8-3-6(17)4-8/h1-2,5-6,8H,3-4,17H2
InChIKeyXLEJSSBADDIXPP-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.51
Rot. Bonds2

About 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine

3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine (PubChem CID 165144054) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine
PubChem CID165144054
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine
SMILESNC1CC(Oc2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1
InChIInChI=1S/C12H11F4NO3/c13-11(14)12(15,16)20-10-5-7(1-2-9(10)19-11)18-8-3-6(17)4-8/h1-2,5-6,8H,3-4,17H2
InChIKeyXLEJSSBADDIXPP-UHFFFAOYSA-N
XLogP2.51
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine?
The IUPAC name of 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine (CID 165144054) is 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine.
What is the SMILES notation for 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine?
The canonical SMILES for 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine is NC1CC(Oc2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1.
What is the InChIKey of 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine?
The InChIKey is XLEJSSBADDIXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c13-11(14)12(15,16)20-10-5-7(1-2-9(10)19-11)18-8-3-6(17)4-8/h1-2,5-6,8H,3-4,17H2.
What are the key properties of 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine?
3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine has a molecular weight of 293.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine is sourced from PubChem (CID 165144054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).