3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine

C7H12F3NO2S — CID 81197079

IUPAC3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine
SMILESO=S(=O)(CCC(F)(F)F)CC1CNC1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)1-2-14(12,13)5-6-3-11-4-6/h6,11H,1-5H2
InChIKeyMWVPVAKZKCXCMO-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.57
Rot. Bonds4

About 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine

3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine (PubChem CID 81197079) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine
PubChem CID81197079
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine
SMILESO=S(=O)(CCC(F)(F)F)CC1CNC1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)1-2-14(12,13)5-6-3-11-4-6/h6,11H,1-5H2
InChIKeyMWVPVAKZKCXCMO-UHFFFAOYSA-N
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine?
The IUPAC name of 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine (CID 81197079) is 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine.
What is the SMILES notation for 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine?
The canonical SMILES for 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine is O=S(=O)(CCC(F)(F)F)CC1CNC1.
What is the InChIKey of 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine?
The InChIKey is MWVPVAKZKCXCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-7(9,10)1-2-14(12,13)5-6-3-11-4-6/h6,11H,1-5H2.
What are the key properties of 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine?
3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine has a molecular weight of 231.24 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylsulfonylmethyl)azetidine is sourced from PubChem (CID 81197079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).