3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one

C14H15F3N2O2 — CID 122250982

IUPAC3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC(Oc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O2/c1-9(2)6-12(20)19-7-10(8-19)21-13-11(14(15,16)17)4-3-5-18-13/h3-6,10H,7-8H2,1-2H3
InChIKeyMDLJKSFAJCZNJD-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.66
Rot. Bonds3

About 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one

3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one (PubChem CID 122250982) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one
PubChem CID122250982
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC(Oc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O2/c1-9(2)6-12(20)19-7-10(8-19)21-13-11(14(15,16)17)4-3-5-18-13/h3-6,10H,7-8H2,1-2H3
InChIKeyMDLJKSFAJCZNJD-UHFFFAOYSA-N
XLogP2.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-propyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pentan-1-one
CID 122250768
N-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]acetamide
CID 122250991
3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122250784
cyclopentyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250770
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
(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
1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250775
N-(4-tert-butylphenyl)-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122251071
(5-methyl-1,2-oxazol-4-yl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251033
(3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251000

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one (CID 122250982) is 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CC(Oc2ncccc2C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one?
The InChIKey is MDLJKSFAJCZNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-9(2)6-12(20)19-7-10(8-19)21-13-11(14(15,16)17)4-3-5-18-13/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one?
3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one has a molecular weight of 300.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 122250982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).