4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one

C11H18F2N2O2 — CID 166741178

IUPAC4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one
SMILESC=C(C)C(F)(F)OC1CN(C(=O)CCCN)C1
InChIInChI=1S/C11H18F2N2O2/c1-8(2)11(12,13)17-9-6-15(7-9)10(16)4-3-5-14/h9H,1,3-7,14H2,2H3
InChIKeyPMJYAFMYEWPILO-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.12
Rot. Bonds6

About 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one

4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one (PubChem CID 166741178) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one
PubChem CID166741178
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one
SMILESC=C(C)C(F)(F)OC1CN(C(=O)CCCN)C1
InChIInChI=1S/C11H18F2N2O2/c1-8(2)11(12,13)17-9-6-15(7-9)10(16)4-3-5-14/h9H,1,3-7,14H2,2H3
InChIKeyPMJYAFMYEWPILO-UHFFFAOYSA-N
XLogP1.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one?
The IUPAC name of 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one (CID 166741178) is 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one is C=C(C)C(F)(F)OC1CN(C(=O)CCCN)C1.
What is the InChIKey of 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one?
The InChIKey is PMJYAFMYEWPILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-8(2)11(12,13)17-9-6-15(7-9)10(16)4-3-5-14/h9H,1,3-7,14H2,2H3.
What are the key properties of 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one?
4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one has a molecular weight of 248.27 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(1,1-difluoro-2-methylprop-2-enoxy)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 166741178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).