3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one

C15H18F3NO4S — CID 119101614

IUPAC3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CC(OCC(F)(F)F)C2)cc1
InChIInChI=1S/C15H18F3NO4S/c1-24(21,22)13-5-2-11(3-6-13)4-7-14(20)19-8-12(9-19)23-10-15(16,17)18/h2-3,5-6,12H,4,7-10H2,1H3
InChIKeyRFAKCHYAXUNGEM-UHFFFAOYSA-N
MW365.37 g/mol
LogP1.81
Rot. Bonds6

About 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one

3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one (PubChem CID 119101614) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one
PubChem CID119101614
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CC(OCC(F)(F)F)C2)cc1
InChIInChI=1S/C15H18F3NO4S/c1-24(21,22)13-5-2-11(3-6-13)4-7-14(20)19-8-12(9-19)23-10-15(16,17)18/h2-3,5-6,12H,4,7-10H2,1H3
InChIKeyRFAKCHYAXUNGEM-UHFFFAOYSA-N
XLogP1.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 121018911
2-(3-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 119101595
(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 136545401
4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 79179612
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124891232
3-(4-methylsulfonylphenyl)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one
CID 131702175
3-(4-methoxyphenyl)-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122243164
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90616822
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593432
furan-2-yl-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]methanone
CID 119101589

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one (CID 119101614) is 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one is CS(=O)(=O)c1ccc(CCC(=O)N2CC(OCC(F)(F)F)C2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is RFAKCHYAXUNGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-24(21,22)13-5-2-11(3-6-13)4-7-14(20)19-8-12(9-19)23-10-15(16,17)18/h2-3,5-6,12H,4,7-10H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one?
3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 365.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 119101614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).