(1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate

C7H8F3NO3 — CID 86235977

IUPAC(1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate
SMILESCC(=O)N1CC(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO3/c1-4(12)11-2-5(3-11)14-6(13)7(8,9)10/h5H,2-3H2,1H3
InChIKeyLHMLHIORBCQIOF-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.32
Rot. Bonds1

About (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate

(1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate (PubChem CID 86235977) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate
PubChem CID86235977
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name(1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate
SMILESCC(=O)N1CC(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO3/c1-4(12)11-2-5(3-11)14-6(13)7(8,9)10/h5H,2-3H2,1H3
InChIKeyLHMLHIORBCQIOF-UHFFFAOYSA-N
XLogP0.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Glycine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 587680
Glycine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 22216825
3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid
CID 89407431
3-(2,2-Difluoroethoxy)azetidine-1-carboxylic acid
CID 118510254
1-[3-(2,2,2-Trifluoroethoxy)azetidin-1-yl]ethanone
CID 121175264
Propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
CID 123161717
1-[3-(2,2-Difluoroethoxy)azetidin-1-yl]ethanone
CID 126758748
2,2,2-Trifluoro-1-(3-methoxyazetidin-1-yl)ethanone
CID 130159705
1-[3-(Difluoromethoxy)azetidin-1-yl]ethanone
CID 131178077
2,2,2-Trifluoro-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
CID 139319754
Ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate
CID 155315575
1-[3-(Trifluoromethoxy)azetidin-1-yl]ethanone
CID 175874314

Frequently Asked Questions

What is the IUPAC name of (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate (CID 86235977) is (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate is CC(=O)N1CC(OC(=O)C(F)(F)F)C1.
What is the InChIKey of (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is LHMLHIORBCQIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-4(12)11-2-5(3-11)14-6(13)7(8,9)10/h5H,2-3H2,1H3.
What are the key properties of (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate?
(1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 211.14 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylazetidin-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 86235977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).