1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride

C20H22ClFN2O2 — CID 57359137

IUPAC1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#[N+][O-])ccc21.Cl
InChIInChI=1S/C20H21FN2O2.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22-24)12-16(19)14-25-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
InChIKeyTVQWEWRNSPKMRF-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.54
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride (PubChem CID 57359137) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
PubChem CID57359137
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#[N+][O-])ccc21.Cl
InChIInChI=1S/C20H21FN2O2.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22-24)12-16(19)14-25-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
InChIKeyTVQWEWRNSPKMRF-UHFFFAOYSA-N
XLogP4.54
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide
CID 76962034
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
(1S)-1-(4-fluorophenyl)-1-[3-[methyl(trideuterio(111C)methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 11267365
3-[(1S)-5-chloro-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 11382036
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
CID 71587748
tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
CID 157395681
3-[1-(4-fluorophenyl)-5-(hydroperoxymethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 22956602
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
CID 10193515
4-(2-aminoethyl)phenol;1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 11374626
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride
CID 71732143
3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 122186494

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride (CID 57359137) is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#[N+][O-])ccc21.Cl.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride?
The InChIKey is TVQWEWRNSPKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22-24)12-16(19)14-25-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride?
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride has a molecular weight of 376.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride is sourced from PubChem (CID 57359137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).