[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate

C18H17F4NO4S — CID 150194785

IUPAC[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CC(OCc3ccc(C(F)(F)F)cc3F)C2)cc1
InChIInChI=1S/C18H17F4NO4S/c1-12-2-6-16(7-3-12)28(24,25)27-23-9-15(10-23)26-11-13-4-5-14(8-17(13)19)18(20,21)22/h2-8,15H,9-11H2,1H3
InChIKeyFOFDQVJJSXSEJS-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.67
Rot. Bonds6

About [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate

[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate (PubChem CID 150194785) has the molecular formula C18H17F4NO4S and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate
PubChem CID150194785
Molecular FormulaC18H17F4NO4S
Molecular Weight419.40 g/mol
Exact Mass419.08
IUPAC Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CC(OCc3ccc(C(F)(F)F)cc3F)C2)cc1
InChIInChI=1S/C18H17F4NO4S/c1-12-2-6-16(7-3-12)28(24,25)27-23-9-15(10-23)26-11-13-4-5-14(8-17(13)19)18(20,21)22/h2-8,15H,9-11H2,1H3
InChIKeyFOFDQVJJSXSEJS-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate (CID 150194785) is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2CC(OCc3ccc(C(F)(F)F)cc3F)C2)cc1.
What is the InChIKey of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is FOFDQVJJSXSEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO4S/c1-12-2-6-16(7-3-12)28(24,25)27-23-9-15(10-23)26-11-13-4-5-14(8-17(13)19)18(20,21)22/h2-8,15H,9-11H2,1H3.
What are the key properties of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate?
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 419.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 150194785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).