[2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate

C15H19F4NO4S — CID 57447969

IUPAC[2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate
SMILESCOCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1
InChIInChI=1S/C15H19F4NO4S/c1-23-10-9-20-7-5-11(6-8-20)12-3-2-4-13(14(12)16)24-25(21,22)15(17,18)19/h2-4,11H,5-10H2,1H3
InChIKeyDUJXVQBVICOBTI-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.88
Rot. Bonds6

About [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate

[2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 57447969) has the molecular formula C15H19F4NO4S and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID57447969
Molecular FormulaC15H19F4NO4S
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC Name[2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate
SMILESCOCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1
InChIInChI=1S/C15H19F4NO4S/c1-23-10-9-20-7-5-11(6-8-20)12-3-2-4-13(14(12)16)24-25(21,22)15(17,18)19/h2-4,11H,5-10H2,1H3
InChIKeyDUJXVQBVICOBTI-UHFFFAOYSA-N
XLogP2.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.88
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-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate (CID 57447969) is [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate is COCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1.
What is the InChIKey of [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is DUJXVQBVICOBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NO4S/c1-23-10-9-20-7-5-11(6-8-20)12-3-2-4-13(14(12)16)24-25(21,22)15(17,18)19/h2-4,11H,5-10H2,1H3.
What are the key properties of [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate?
[2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 385.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 57447969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).