2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone

C15H18F3NO4 — CID 121018911

IUPAC2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC(OCC(F)(F)F)C2)cc1OC
InChIInChI=1S/C15H18F3NO4/c1-21-12-4-3-10(5-13(12)22-2)6-14(20)19-7-11(8-19)23-9-15(16,17)18/h3-5,11H,6-9H2,1-2H3
InChIKeyYDEFGVYAMBRHHD-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.04
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone (PubChem CID 121018911) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
PubChem CID121018911
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC(OCC(F)(F)F)C2)cc1OC
InChIInChI=1S/C15H18F3NO4/c1-21-12-4-3-10(5-13(12)22-2)6-14(20)19-7-11(8-19)23-9-15(16,17)18/h3-5,11H,6-9H2,1-2H3
InChIKeyYDEFGVYAMBRHHD-UHFFFAOYSA-N
XLogP2.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 119101595
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251377
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 156604026
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
(2-methoxyphenyl)-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]methanone
CID 119101597
1-[3-[(3-fluoro-4-methoxyphenyl)methoxy]azetidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 53089691
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108548772
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 91769689

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone (CID 121018911) is 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone is COc1ccc(CC(=O)N2CC(OCC(F)(F)F)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone?
The InChIKey is YDEFGVYAMBRHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-21-12-4-3-10(5-13(12)22-2)6-14(20)19-7-11(8-19)23-9-15(16,17)18/h3-5,11H,6-9H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone has a molecular weight of 333.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone is sourced from PubChem (CID 121018911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).