3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide

C20H21FN2O2 — CID 21020370

IUPAC3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCC[N+](C)(C)[O-])c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2/c1-22-18-9-10-19-15(13-18)14-25-20(19,11-4-12-23(2,3)24)16-5-7-17(21)8-6-16/h5-10,13H,4,11-12,14H2,2-3H3
InChIKeyXEXRFZCFBLPYJC-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.50
Rot. Bonds5

About 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide

3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide (PubChem CID 21020370) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide
PubChem CID21020370
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCC[N+](C)(C)[O-])c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2/c1-22-18-9-10-19-15(13-18)14-25-20(19,11-4-12-23(2,3)24)16-5-7-17(21)8-6-16/h5-10,13H,4,11-12,14H2,2-3H3
InChIKeyXEXRFZCFBLPYJC-UHFFFAOYSA-N
XLogP4.50
TPSA36.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide (CID 21020370) is 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide is [C-]#[N+]c1ccc2c(c1)COC2(CCC[N+](C)(C)[O-])c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide?
The InChIKey is XEXRFZCFBLPYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-22-18-9-10-19-15(13-18)14-25-20(19,11-4-12-23(2,3)24)16-5-7-17(21)8-6-16/h5-10,13H,4,11-12,14H2,2-3H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide?
3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide has a molecular weight of 340.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 21020370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).