3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile

C18H15FINO — CID 54450084

IUPAC3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile
SMILESN#CC1OC(CCCI)(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C18H15FINO/c19-14-8-6-13(7-9-14)18(10-3-11-20)16-5-2-1-4-15(16)17(12-21)22-18/h1-2,4-9,17H,3,10-11H2
InChIKeyWUIIKMWJLCKHRQ-UHFFFAOYSA-N
MW407.23 g/mol
LogP4.88
Rot. Bonds4

About 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile

3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile (PubChem CID 54450084) has the molecular formula C18H15FINO and a molecular weight of 407.23 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile
PubChem CID54450084
Molecular FormulaC18H15FINO
Molecular Weight407.23 g/mol
Exact Mass407.02
IUPAC Name3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile
SMILESN#CC1OC(CCCI)(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C18H15FINO/c19-14-8-6-13(7-9-14)18(10-3-11-20)16-5-2-1-4-15(16)17(12-21)22-18/h1-2,4-9,17H,3,10-11H2
InChIKeyWUIIKMWJLCKHRQ-UHFFFAOYSA-N
XLogP4.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile (CID 54450084) is 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile is N#CC1OC(CCCI)(c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile?
The InChIKey is WUIIKMWJLCKHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FINO/c19-14-8-6-13(7-9-14)18(10-3-11-20)16-5-2-1-4-15(16)17(12-21)22-18/h1-2,4-9,17H,3,10-11H2.
What are the key properties of 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile?
3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile has a molecular weight of 407.23 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile is sourced from PubChem (CID 54450084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).