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

C20H21FN2O2 — CID 76962034

IUPAC(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide
SMILESCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#[N+][O-])ccc21
InChIInChI=1S/C20H21FN2O2/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/t20-/m1/s1
InChIKeyWVTNHLAXBFGVJR-HXUWFJFHSA-N
MW340.40 g/mol
LogP4.12
Rot. Bonds5

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

(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide (PubChem CID 76962034) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide.

Molecular Properties

Compound Name(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide
PubChem CID76962034
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide
SMILESCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#[N+][O-])ccc21
InChIInChI=1S/C20H21FN2O2/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/t20-/m1/s1
InChIKeyWVTNHLAXBFGVJR-HXUWFJFHSA-N
XLogP4.12
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.12
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

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
CID 57359137
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
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
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
CID 58600286

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide?
The IUPAC name of (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide (CID 76962034) is (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide.
What is the SMILES notation for (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide?
The canonical SMILES for (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide is CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#[N+][O-])ccc21.
What is the InChIKey of (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide?
The InChIKey is WVTNHLAXBFGVJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21FN2O2/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/t20-/m1/s1.
What are the key properties of (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide?
(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide has a molecular weight of 340.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide is sourced from PubChem (CID 76962034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).