1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one

C9H16FNO — CID 126510321

IUPAC1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CC(F)C1
InChIInChI=1S/C9H16FNO/c1-4-9(2,3)8(12)11-5-7(10)6-11/h7H,4-6H2,1-3H3
InChIKeyYKODYMKRRSAPPZ-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.60
Rot. Bonds2

About 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one

1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one (PubChem CID 126510321) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one
PubChem CID126510321
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CC(F)C1
InChIInChI=1S/C9H16FNO/c1-4-9(2,3)8(12)11-5-7(10)6-11/h7H,4-6H2,1-3H3
InChIKeyYKODYMKRRSAPPZ-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one (CID 126510321) is 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CC(F)C1.
What is the InChIKey of 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one?
The InChIKey is YKODYMKRRSAPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-4-9(2,3)8(12)11-5-7(10)6-11/h7H,4-6H2,1-3H3.
What are the key properties of 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one?
1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one has a molecular weight of 173.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroazetidin-1-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 126510321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).