3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one

C8H9F6NO — CID 619359

IUPAC3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one
SMILESCC1CCN1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6NO/c1-4-2-3-15(4)6(16)5(7(9,10)11)8(12,13)14/h4-5H,2-3H2,1H3
InChIKeyPMDAPIUHZGPBKW-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.35
Rot. Bonds1

About 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one (PubChem CID 619359) has the molecular formula C8H9F6NO and a molecular weight of 249.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one
PubChem CID619359
Molecular FormulaC8H9F6NO
Molecular Weight249.15 g/mol
Exact Mass249.06
IUPAC Name3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one
SMILESCC1CCN1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6NO/c1-4-2-3-15(4)6(16)5(7(9,10)11)8(12,13)14/h4-5H,2-3H2,1H3
InChIKeyPMDAPIUHZGPBKW-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one (CID 619359) is 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one is CC1CCN1C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one?
The InChIKey is PMDAPIUHZGPBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6NO/c1-4-2-3-15(4)6(16)5(7(9,10)11)8(12,13)14/h4-5H,2-3H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one has a molecular weight of 249.15 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(2-methylazetidin-1-yl)-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 619359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).