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

C14H16ClF3N2O2 — CID 122250787

IUPAC3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CC(Oc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C14H16ClF3N2O2/c1-13(2,8-15)12(21)20-6-9(7-20)22-11-10(14(16,17)18)4-3-5-19-11/h3-5,9H,6-8H2,1-2H3
InChIKeyICUGIOLAKCGEKL-UHFFFAOYSA-N
MW336.74 g/mol
LogP2.95
Rot. Bonds4

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

3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one (PubChem CID 122250787) has the molecular formula C14H16ClF3N2O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
PubChem CID122250787
Molecular FormulaC14H16ClF3N2O2
Molecular Weight336.74 g/mol
Exact Mass336.09
IUPAC Name3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CC(Oc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C14H16ClF3N2O2/c1-13(2,8-15)12(21)20-6-9(7-20)22-11-10(14(16,17)18)4-3-5-19-11/h3-5,9H,6-8H2,1-2H3
InChIKeyICUGIOLAKCGEKL-UHFFFAOYSA-N
XLogP2.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one (CID 122250787) is 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one is CC(C)(CCl)C(=O)N1CC(Oc2ncccc2C(F)(F)F)C1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one?
The InChIKey is ICUGIOLAKCGEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2/c1-13(2,8-15)12(21)20-6-9(7-20)22-11-10(14(16,17)18)4-3-5-19-11/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one has a molecular weight of 336.74 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 122250787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).