4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one

C13H10F3NO3 — CID 153499750

IUPAC4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
SMILESO=C(CC(F)(F)F)c1cccc2c1C1(CNC1)OC2=O
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)4-9(18)7-2-1-3-8-10(7)12(5-17-6-12)20-11(8)19/h1-3,17H,4-6H2
InChIKeyKPZLKRHPJBJUSP-UHFFFAOYSA-N
MW285.22 g/mol
LogP1.79
Rot. Bonds2

About 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one

4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 153499750) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
PubChem CID153499750
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
SMILESO=C(CC(F)(F)F)c1cccc2c1C1(CNC1)OC2=O
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)4-9(18)7-2-1-3-8-10(7)12(5-17-6-12)20-11(8)19/h1-3,17H,4-6H2
InChIKeyKPZLKRHPJBJUSP-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one?
The IUPAC name of 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 153499750) is 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one.
What is the SMILES notation for 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one?
The canonical SMILES for 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is O=C(CC(F)(F)F)c1cccc2c1C1(CNC1)OC2=O.
What is the InChIKey of 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one?
The InChIKey is KPZLKRHPJBJUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-13(15,16)4-9(18)7-2-1-3-8-10(7)12(5-17-6-12)20-11(8)19/h1-3,17H,4-6H2.
What are the key properties of 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one?
4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 285.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 153499750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).