3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine

C12H14F3NO3S — CID 81197631

IUPAC3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine
SMILESO=S(=O)(Cc1ccc(OC(F)(F)F)cc1)CC1CNC1
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)19-11-3-1-9(2-4-11)7-20(17,18)8-10-5-16-6-10/h1-4,10,16H,5-8H2
InChIKeyFTLSUUFQPNSNIT-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.72
Rot. Bonds5

About 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine

3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine (PubChem CID 81197631) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine.

Molecular Properties

Compound Name3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine
PubChem CID81197631
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine
SMILESO=S(=O)(Cc1ccc(OC(F)(F)F)cc1)CC1CNC1
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)19-11-3-1-9(2-4-11)7-20(17,18)8-10-5-16-6-10/h1-4,10,16H,5-8H2
InChIKeyFTLSUUFQPNSNIT-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine?
The IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine (CID 81197631) is 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine.
What is the SMILES notation for 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine?
The canonical SMILES for 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine is O=S(=O)(Cc1ccc(OC(F)(F)F)cc1)CC1CNC1.
What is the InChIKey of 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine?
The InChIKey is FTLSUUFQPNSNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)19-11-3-1-9(2-4-11)7-20(17,18)8-10-5-16-6-10/h1-4,10,16H,5-8H2.
What are the key properties of 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine?
3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine has a molecular weight of 309.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]azetidine is sourced from PubChem (CID 81197631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).