2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C12H17F3N2O2 — CID 102656652

IUPAC2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC1(OCC(=O)N2CC=C(C(F)(F)F)CC2)CNC1
InChIInChI=1S/C12H17F3N2O2/c1-11(7-16-8-11)19-6-10(18)17-4-2-9(3-5-17)12(13,14)15/h2,16H,3-8H2,1H3
InChIKeyFZFBSMMVNQOXIE-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.09
Rot. Bonds3

About 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 102656652) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID102656652
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC1(OCC(=O)N2CC=C(C(F)(F)F)CC2)CNC1
InChIInChI=1S/C12H17F3N2O2/c1-11(7-16-8-11)19-6-10(18)17-4-2-9(3-5-17)12(13,14)15/h2,16H,3-8H2,1H3
InChIKeyFZFBSMMVNQOXIE-UHFFFAOYSA-N
XLogP1.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methylazetidin-3-yl)oxyethyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 102657076
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 104954982
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 107486969
2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113339667
2-(2-aminoethoxy)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489822
2-propan-2-yloxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772197
2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115968625
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)acetamide;hydrochloride
CID 120415986
1-(3,6-dihydro-2H-pyridin-1-yl)-2-(3-methylazetidin-3-yl)oxyethanone
CID 102656644
2-(3-methylazetidin-3-yl)oxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 102656645
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102656646
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(3-methylazetidin-3-yl)oxyethanone
CID 102656650

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 102656652) is 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC1(OCC(=O)N2CC=C(C(F)(F)F)CC2)CNC1.
What is the InChIKey of 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is FZFBSMMVNQOXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-11(7-16-8-11)19-6-10(18)17-4-2-9(3-5-17)12(13,14)15/h2,16H,3-8H2,1H3.
What are the key properties of 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 278.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 102656652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).