3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine

C8H14F3NO3S — CID 81196648

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine
SMILESO=S(=O)(CCOCC(F)(F)F)CC1CNC1
InChIInChI=1S/C8H14F3NO3S/c9-8(10,11)6-15-1-2-16(13,14)5-7-3-12-4-7/h7,12H,1-6H2
InChIKeyMHFIYAIUTWWADR-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.20
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine

3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine (PubChem CID 81196648) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine
PubChem CID81196648
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine
SMILESO=S(=O)(CCOCC(F)(F)F)CC1CNC1
InChIInChI=1S/C8H14F3NO3S/c9-8(10,11)6-15-1-2-16(13,14)5-7-3-12-4-7/h7,12H,1-6H2
InChIKeyMHFIYAIUTWWADR-UHFFFAOYSA-N
XLogP0.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine (CID 81196648) is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine is O=S(=O)(CCOCC(F)(F)F)CC1CNC1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine?
The InChIKey is MHFIYAIUTWWADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c9-8(10,11)6-15-1-2-16(13,14)5-7-3-12-4-7/h7,12H,1-6H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine?
3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine has a molecular weight of 261.26 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]azetidine is sourced from PubChem (CID 81196648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).