1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one

C15H18F3NO3 — CID 155958355

IUPAC1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N1C(C)CC1CO
InChIInChI=1S/C15H18F3NO3/c1-9-7-11(8-20)19(9)14(21)10(2)22-13-6-4-3-5-12(13)15(16,17)18/h3-6,9-11,20H,7-8H2,1-2H3
InChIKeyCZZLPPGMJXCJBC-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.45
Rot. Bonds4

About 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one

1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one (PubChem CID 155958355) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
PubChem CID155958355
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N1C(C)CC1CO
InChIInChI=1S/C15H18F3NO3/c1-9-7-11(8-20)19(9)14(21)10(2)22-13-6-4-3-5-12(13)15(16,17)18/h3-6,9-11,20H,7-8H2,1-2H3
InChIKeyCZZLPPGMJXCJBC-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 124694275
1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
CID 167933952
1-[4-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119562344
1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119482866
1-[(2R)-2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxamide
CID 95289341
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119646730
(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid
CID 122115787
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one;hydrochloride
CID 119436429
(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119238412
1-[2-(trifluoromethyl)phenoxy]ethyl acetate
CID 69255536
(2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 95383373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one (CID 155958355) is 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one is CC(Oc1ccccc1C(F)(F)F)C(=O)N1C(C)CC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The InChIKey is CZZLPPGMJXCJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9-7-11(8-20)19(9)14(21)10(2)22-13-6-4-3-5-12(13)15(16,17)18/h3-6,9-11,20H,7-8H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one has a molecular weight of 317.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one is sourced from PubChem (CID 155958355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).