[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate

C12H13F4NO4S — CID 162358206

IUPAC[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate
SMILESC[C@@H]1CN(c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c2)CCO1
InChIInChI=1S/C12H13F4NO4S/c1-8-7-17(4-5-20-8)9-2-3-10(13)11(6-9)21-22(18,19)12(14,15)16/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyVOAAHOYLZVYUFR-MRVPVSSYSA-N
MW343.30 g/mol
LogP2.28
Rot. Bonds3

About [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate

[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 162358206) has the molecular formula C12H13F4NO4S and a molecular weight of 343.30 g/mol. Its IUPAC name is [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID162358206
Molecular FormulaC12H13F4NO4S
Molecular Weight343.30 g/mol
Exact Mass343.05
IUPAC Name[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate
SMILESC[C@@H]1CN(c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c2)CCO1
InChIInChI=1S/C12H13F4NO4S/c1-8-7-17(4-5-20-8)9-2-3-10(13)11(6-9)21-22(18,19)12(14,15)16/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyVOAAHOYLZVYUFR-MRVPVSSYSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate (CID 162358206) is [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate is C[C@@H]1CN(c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c2)CCO1.
What is the InChIKey of [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is VOAAHOYLZVYUFR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F4NO4S/c1-8-7-17(4-5-20-8)9-2-3-10(13)11(6-9)21-22(18,19)12(14,15)16/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate?
[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 343.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162358206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).