chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride

C21H23Cl2FN2O — CID 175673504

IUPACchloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride
SMILESC[N+](C)(CCl)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.[Cl-]
InChIInChI=1S/C21H23ClFN2O.ClH/c1-25(2,15-22)11-3-10-21(18-5-7-19(23)8-6-18)20-9-4-16(13-24)12-17(20)14-26-21;/h4-9,12H,3,10-11,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyNBPWOQRBNRRAJK-UHFFFAOYSA-M
MW409.33 g/mol
LogP1.53
Rot. Bonds6

About chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride

chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride (PubChem CID 175673504) has the molecular formula C21H23Cl2FN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride.

Molecular Properties

Compound Namechloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride
PubChem CID175673504
Molecular FormulaC21H23Cl2FN2O
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Namechloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride
SMILESC[N+](C)(CCl)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.[Cl-]
InChIInChI=1S/C21H23ClFN2O.ClH/c1-25(2,15-22)11-3-10-21(18-5-7-19(23)8-6-18)20-9-4-16(13-24)12-17(20)14-26-21;/h4-9,12H,3,10-11,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyNBPWOQRBNRRAJK-UHFFFAOYSA-M
XLogP1.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride?
The IUPAC name of chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride (CID 175673504) is chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride.
What is the SMILES notation for chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride?
The canonical SMILES for chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride is C[N+](C)(CCl)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.[Cl-].
What is the InChIKey of chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride?
The InChIKey is NBPWOQRBNRRAJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23ClFN2O.ClH/c1-25(2,15-22)11-3-10-21(18-5-7-19(23)8-6-18)20-9-4-16(13-24)12-17(20)14-26-21;/h4-9,12H,3,10-11,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride?
chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride has a molecular weight of 409.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride is sourced from PubChem (CID 175673504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).