1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one

C11H19F2NO — CID 164556093

IUPAC1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one
SMILESCC(C)C(C)(C)CC(=O)N1CC(F)(F)C1
InChIInChI=1S/C11H19F2NO/c1-8(2)10(3,4)5-9(15)14-6-11(12,13)7-14/h8H,5-7H2,1-4H3
InChIKeyKYPHOLOSFLEUQN-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.54
Rot. Bonds3

About 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one

1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one (PubChem CID 164556093) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one
PubChem CID164556093
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one
SMILESCC(C)C(C)(C)CC(=O)N1CC(F)(F)C1
InChIInChI=1S/C11H19F2NO/c1-8(2)10(3,4)5-9(15)14-6-11(12,13)7-14/h8H,5-7H2,1-4H3
InChIKeyKYPHOLOSFLEUQN-UHFFFAOYSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one (CID 164556093) is 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one is CC(C)C(C)(C)CC(=O)N1CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one?
The InChIKey is KYPHOLOSFLEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-8(2)10(3,4)5-9(15)14-6-11(12,13)7-14/h8H,5-7H2,1-4H3.
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one?
1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one has a molecular weight of 219.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)-3,3,4-trimethylpentan-1-one is sourced from PubChem (CID 164556093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).