(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone

C12H13F2NO3S — CID 118473535

IUPAC(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC(F)(F)C2)cc1S(C)(=O)=O
InChIInChI=1S/C12H13F2NO3S/c1-8-3-4-9(5-10(8)19(2,17)18)11(16)15-6-12(13,14)7-15/h3-5H,6-7H2,1-2H3
InChIKeyBIRBTPSRPSHFFQ-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.49
Rot. Bonds2

About (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone

(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone (PubChem CID 118473535) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
PubChem CID118473535
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC(F)(F)C2)cc1S(C)(=O)=O
InChIInChI=1S/C12H13F2NO3S/c1-8-3-4-9(5-10(8)19(2,17)18)11(16)15-6-12(13,14)7-15/h3-5H,6-7H2,1-2H3
InChIKeyBIRBTPSRPSHFFQ-UHFFFAOYSA-N
XLogP1.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125132542
(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 175686516
1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 46486971
(3-aminopiperidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 119378692
(3,3-difluoroazetidin-1-yl)-(3-fluoro-4-propan-2-ylphenyl)methanone
CID 153498765
N,N,4-trimethyl-3-methylsulfonylbenzamide
CID 118473526
(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
CID 56802306
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569318
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569319
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
(3,3-difluoroazetidin-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
CID 166828507
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone (CID 118473535) is (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone is Cc1ccc(C(=O)N2CC(F)(F)C2)cc1S(C)(=O)=O.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone?
The InChIKey is BIRBTPSRPSHFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-8-3-4-9(5-10(8)19(2,17)18)11(16)15-6-12(13,14)7-15/h3-5H,6-7H2,1-2H3.
What are the key properties of (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone?
(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone has a molecular weight of 289.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 118473535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).