3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one

C12H12ClF3N2O2 — CID 122250784

IUPAC3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CC(Oc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C12H12ClF3N2O2/c13-4-3-10(19)18-6-8(7-18)20-11-9(12(14,15)16)2-1-5-17-11/h1-2,5,8H,3-4,6-7H2
InChIKeyWCLLREGYNIFPHK-UHFFFAOYSA-N
MW308.69 g/mol
LogP2.32
Rot. Bonds4

About 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one

3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one (PubChem CID 122250784) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
PubChem CID122250784
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CC(Oc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C12H12ClF3N2O2/c13-4-3-10(19)18-6-8(7-18)20-11-9(12(14,15)16)2-1-5-17-11/h1-2,5,8H,3-4,6-7H2
InChIKeyWCLLREGYNIFPHK-UHFFFAOYSA-N
XLogP2.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]acetamide
CID 122250991
3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122250787
(4-chlorophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250815
cyclopentyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250770
2-propyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pentan-1-one
CID 122250768
3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one
CID 122250982
3-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122251042
1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250775
(3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251000
N-thiophen-2-yl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122251065
(3,4-dimethylphenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250793
(4-propan-2-ylcyclohexyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251019

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one (CID 122250784) is 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one is O=C(CCCl)N1CC(Oc2ncccc2C(F)(F)F)C1.
What is the InChIKey of 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one?
The InChIKey is WCLLREGYNIFPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-4-3-10(19)18-6-8(7-18)20-11-9(12(14,15)16)2-1-5-17-11/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one?
3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one has a molecular weight of 308.69 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 122250784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).