1-(difluoromethylsulfonyl)-3-methylazetidine

C5H9F2NO2S — CID 131201380

IUPAC1-(difluoromethylsulfonyl)-3-methylazetidine
SMILESCC1CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C5H9F2NO2S/c1-4-2-8(3-4)11(9,10)5(6)7/h4-5H,2-3H2,1H3
InChIKeyGOVKBXBCEVQKLH-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.49
Rot. Bonds2

About 1-(difluoromethylsulfonyl)-3-methylazetidine

1-(difluoromethylsulfonyl)-3-methylazetidine (PubChem CID 131201380) has the molecular formula C5H9F2NO2S and a molecular weight of 185.19 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-3-methylazetidine.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-3-methylazetidine
PubChem CID131201380
Molecular FormulaC5H9F2NO2S
Molecular Weight185.19 g/mol
Exact Mass185.03
IUPAC Name1-(difluoromethylsulfonyl)-3-methylazetidine
SMILESCC1CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C5H9F2NO2S/c1-4-2-8(3-4)11(9,10)5(6)7/h4-5H,2-3H2,1H3
InChIKeyGOVKBXBCEVQKLH-UHFFFAOYSA-N
XLogP0.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(difluoromethylsulfonyl)-3-methylazetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-3-methylazetidine?
The IUPAC name of 1-(difluoromethylsulfonyl)-3-methylazetidine (CID 131201380) is 1-(difluoromethylsulfonyl)-3-methylazetidine.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-3-methylazetidine?
The canonical SMILES for 1-(difluoromethylsulfonyl)-3-methylazetidine is CC1CN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-3-methylazetidine?
The InChIKey is GOVKBXBCEVQKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2S/c1-4-2-8(3-4)11(9,10)5(6)7/h4-5H,2-3H2,1H3.
What are the key properties of 1-(difluoromethylsulfonyl)-3-methylazetidine?
1-(difluoromethylsulfonyl)-3-methylazetidine has a molecular weight of 185.19 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-3-methylazetidine is sourced from PubChem (CID 131201380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).