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

C19H19FN2O — CID 22094941

IUPAC3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCNC)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O/c1-21-11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(22-2)12-14(18)13-23-19/h4-9,12,21H,3,10-11,13H2,1H3
InChIKeyRZHGLMJUOVZVJO-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.15
Rot. Bonds5

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

3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine (PubChem CID 22094941) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine
PubChem CID22094941
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCNC)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O/c1-21-11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(22-2)12-14(18)13-23-19/h4-9,12,21H,3,10-11,13H2,1H3
InChIKeyRZHGLMJUOVZVJO-UHFFFAOYSA-N
XLogP4.15
TPSA25.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-methylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine (CID 22094941) is 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine is [C-]#[N+]c1ccc2c(c1)COC2(CCCNC)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine?
The InChIKey is RZHGLMJUOVZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c1-21-11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(22-2)12-14(18)13-23-19/h4-9,12,21H,3,10-11,13H2,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine has a molecular weight of 310.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 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-methylpropan-1-amine is sourced from PubChem (CID 22094941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).