3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate

C21H21F4NO4SSe — CID 158647530

IUPAC3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate
SMILESC[Se+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H21FNOSe.CHF3O3S/c1-24(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-23-20;2-1(3,4)8(5,6)7/h4-9,12H,3,10-11,14H2,1-2H3;(H,5,6,7)/q+1;/p-1/t20-;/m0./s1
InChIKeyIBDNUKBWRJLYIL-BDQAORGHSA-M
MW538.42 g/mol
LogP5.06
Rot. Bonds5

About 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate

3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate (PubChem CID 158647530) has the molecular formula C21H21F4NO4SSe and a molecular weight of 538.42 g/mol. Its IUPAC name is 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate
PubChem CID158647530
Molecular FormulaC21H21F4NO4SSe
Molecular Weight538.42 g/mol
Exact Mass539.03
IUPAC Name3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate
SMILESC[Se+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H21FNOSe.CHF3O3S/c1-24(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-23-20;2-1(3,4)8(5,6)7/h4-9,12H,3,10-11,14H2,1-2H3;(H,5,6,7)/q+1;/p-1/t20-;/m0./s1
InChIKeyIBDNUKBWRJLYIL-BDQAORGHSA-M
XLogP5.06
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
CID 71587640
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
CID 58600286
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
CID 71316005
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
CID 86595686
tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
CID 56950404
2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid
CID 11210419
(1S)-1-(4-fluorophenyl)-1-[3-[methyl(trideuterio(111C)methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 11267365
chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride
CID 175673504
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
CID 71277304
3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide
CID 140565342

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate?
The IUPAC name of 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate (CID 158647530) is 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate.
What is the SMILES notation for 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate?
The canonical SMILES for 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate is C[Se+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate?
The InChIKey is IBDNUKBWRJLYIL-BDQAORGHSA-M. The full InChI is InChI=1S/C20H21FNOSe.CHF3O3S/c1-24(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-23-20;2-1(3,4)8(5,6)7/h4-9,12H,3,10-11,14H2,1-2H3;(H,5,6,7)/q+1;/p-1/t20-;/m0./s1.
What are the key properties of 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate?
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate has a molecular weight of 538.42 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate is sourced from PubChem (CID 158647530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).