1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine

C13H16ClF2NO2S — CID 167806090

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine
SMILESCc1ccc(CN2CC(CS(=O)(=O)C(F)F)C2)cc1Cl
InChIInChI=1S/C13H16ClF2NO2S/c1-9-2-3-10(4-12(9)14)5-17-6-11(7-17)8-20(18,19)13(15)16/h2-4,11,13H,5-8H2,1H3
InChIKeyXWBZTPQOTUPKJD-UHFFFAOYSA-N
MW323.79 g/mol
LogP2.72
Rot. Bonds5

About 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine

1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine (PubChem CID 167806090) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine
PubChem CID167806090
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine
SMILESCc1ccc(CN2CC(CS(=O)(=O)C(F)F)C2)cc1Cl
InChIInChI=1S/C13H16ClF2NO2S/c1-9-2-3-10(4-12(9)14)5-17-6-11(7-17)8-20(18,19)13(15)16/h2-4,11,13H,5-8H2,1H3
InChIKeyXWBZTPQOTUPKJD-UHFFFAOYSA-N
XLogP2.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine
CID 126814606
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106817832
1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 106819023
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
CID 69148663
2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 68963143
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 129255637
2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
CID 167629819
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036
3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine
CID 167136362
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine (CID 167806090) is 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine is Cc1ccc(CN2CC(CS(=O)(=O)C(F)F)C2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine?
The InChIKey is XWBZTPQOTUPKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c1-9-2-3-10(4-12(9)14)5-17-6-11(7-17)8-20(18,19)13(15)16/h2-4,11,13H,5-8H2,1H3.
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine?
1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine has a molecular weight of 323.79 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine is sourced from PubChem (CID 167806090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).