[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate

C20H21F4NO4S — CID 15475393

IUPAC[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C20H21F4NO4S/c1-25(2)11-3-10-19(15-4-6-16(21)7-5-15)18-9-8-17(12-14(18)13-28-19)29-30(26,27)20(22,23)24/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyRCRFWIYICXMPKN-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.17
Rot. Bonds7

About [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate

[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate (PubChem CID 15475393) has the molecular formula C20H21F4NO4S and a molecular weight of 447.45 g/mol. Its IUPAC name is [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
PubChem CID15475393
Molecular FormulaC20H21F4NO4S
Molecular Weight447.45 g/mol
Exact Mass447.11
IUPAC Name[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C20H21F4NO4S/c1-25(2)11-3-10-19(15-4-6-16(21)7-5-15)18-9-8-17(12-14(18)13-28-19)29-30(26,27)20(22,23)24/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyRCRFWIYICXMPKN-UHFFFAOYSA-N
XLogP4.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.17
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 [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate (CID 15475393) is [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate?
The InChIKey is RCRFWIYICXMPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO4S/c1-25(2)11-3-10-19(15-4-6-16(21)7-5-15)18-9-8-17(12-14(18)13-28-19)29-30(26,27)20(22,23)24/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate?
[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate has a molecular weight of 447.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15475393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).