azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate

C11H13F3N2O4S — CID 175102721

IUPACazetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate
SMILESCc1cc(CS(=O)(=O)OC2CNC2)ncc1OC(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-7-2-8(16-5-10(7)19-11(12,13)14)6-21(17,18)20-9-3-15-4-9/h2,5,9,15H,3-4,6H2,1H3
InChIKeyOPIHXGWENBFAIT-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.11
Rot. Bonds5

About azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate

azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate (PubChem CID 175102721) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate.

Molecular Properties

Compound Nameazetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate
PubChem CID175102721
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Nameazetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate
SMILESCc1cc(CS(=O)(=O)OC2CNC2)ncc1OC(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-7-2-8(16-5-10(7)19-11(12,13)14)6-21(17,18)20-9-3-15-4-9/h2,5,9,15H,3-4,6H2,1H3
InChIKeyOPIHXGWENBFAIT-UHFFFAOYSA-N
XLogP1.11
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate?
The IUPAC name of azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate (CID 175102721) is azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate.
What is the SMILES notation for azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate?
The canonical SMILES for azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate is Cc1cc(CS(=O)(=O)OC2CNC2)ncc1OC(F)(F)F.
What is the InChIKey of azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate?
The InChIKey is OPIHXGWENBFAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-7-2-8(16-5-10(7)19-11(12,13)14)6-21(17,18)20-9-3-15-4-9/h2,5,9,15H,3-4,6H2,1H3.
What are the key properties of azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate?
azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate has a molecular weight of 326.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl [4-methyl-5-(trifluoromethoxy)-2-pyridinyl]methanesulfonate is sourced from PubChem (CID 175102721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).