1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one

C18H17F2NO3 — CID 3469571

IUPAC1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one
SMILESCOc1cccc(C2N(Cc3ccccc3)C(=O)C2(F)F)c1OC
InChIInChI=1S/C18H17F2NO3/c1-23-14-10-6-9-13(15(14)24-2)16-18(19,20)17(22)21(16)11-12-7-4-3-5-8-12/h3-10,16H,11H2,1-2H3
InChIKeyLSZHPLVOHWXNHM-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.42
Rot. Bonds5

About 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one

1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one (PubChem CID 3469571) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one
PubChem CID3469571
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one
SMILESCOc1cccc(C2N(Cc3ccccc3)C(=O)C2(F)F)c1OC
InChIInChI=1S/C18H17F2NO3/c1-23-14-10-6-9-13(15(14)24-2)16-18(19,20)17(22)21(16)11-12-7-4-3-5-8-12/h3-10,16H,11H2,1-2H3
InChIKeyLSZHPLVOHWXNHM-UHFFFAOYSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one?
The IUPAC name of 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one (CID 3469571) is 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one.
What is the SMILES notation for 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one?
The canonical SMILES for 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one is COc1cccc(C2N(Cc3ccccc3)C(=O)C2(F)F)c1OC.
What is the InChIKey of 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one?
The InChIKey is LSZHPLVOHWXNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-23-14-10-6-9-13(15(14)24-2)16-18(19,20)17(22)21(16)11-12-7-4-3-5-8-12/h3-10,16H,11H2,1-2H3.
What are the key properties of 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one?
1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one has a molecular weight of 333.33 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one is sourced from PubChem (CID 3469571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).