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

C19H21FINO — CID 11339285

IUPAC3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(I)ccc21
InChIInChI=1S/C19H21FINO/c1-22(2)11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(21)12-14(18)13-23-19/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyHSDFFHIZEGNLSD-UHFFFAOYSA-N
MW425.29 g/mol
LogP4.55
Rot. Bonds5

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

3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 11339285) has the molecular formula C19H21FINO and a molecular weight of 425.29 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID11339285
Molecular FormulaC19H21FINO
Molecular Weight425.29 g/mol
Exact Mass425.07
IUPAC Name3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(I)ccc21
InChIInChI=1S/C19H21FINO/c1-22(2)11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(21)12-14(18)13-23-19/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyHSDFFHIZEGNLSD-UHFFFAOYSA-N
XLogP4.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 11339285) is 3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(I)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is HSDFFHIZEGNLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FINO/c1-22(2)11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(21)12-14(18)13-23-19/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 425.29 g/mol, XLogP of 4.55, 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-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 11339285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).