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

C20H21FN2O — CID 58700924

IUPAC3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILES[C-]#[N+]c1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O/c1-22-18-9-10-19-15(13-18)14-24-20(19,11-4-12-23(2)3)16-5-7-17(21)8-6-16/h5-10,13H,4,11-12,14H2,2-3H3/t20-/m0/s1
InChIKeyOQTWSGBVNVHGEM-FQEVSTJZSA-N
MW324.40 g/mol
LogP4.49
Rot. Bonds5

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

3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 58700924) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID58700924
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILES[C-]#[N+]c1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O/c1-22-18-9-10-19-15(13-18)14-24-20(19,11-4-12-23(2)3)16-5-7-17(21)8-6-16/h5-10,13H,4,11-12,14H2,2-3H3/t20-/m0/s1
InChIKeyOQTWSGBVNVHGEM-FQEVSTJZSA-N
XLogP4.49
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 58700924) is 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is [C-]#[N+]c1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccc(F)cc1.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is OQTWSGBVNVHGEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-22-18-9-10-19-15(13-18)14-24-20(19,11-4-12-23(2)3)16-5-7-17(21)8-6-16/h5-10,13H,4,11-12,14H2,2-3H3/t20-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 324.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 58700924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).