3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine

C24H21F2NO2 — CID 67012995

IUPAC3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine
SMILESFc1ccc2c(-c3ccc(OCCCNCc4ccccc4F)cc3)occ2c1
InChIInChI=1S/C24H21F2NO2/c25-20-8-11-22-19(14-20)16-29-24(22)17-6-9-21(10-7-17)28-13-3-12-27-15-18-4-1-2-5-23(18)26/h1-2,4-11,14,16,27H,3,12-13,15H2
InChIKeyOCHFYTRFTXDRSM-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.94
Rot. Bonds8

About 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine

3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine (PubChem CID 67012995) has the molecular formula C24H21F2NO2 and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine
PubChem CID67012995
Molecular FormulaC24H21F2NO2
Molecular Weight393.43 g/mol
Exact Mass393.15
IUPAC Name3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine
SMILESFc1ccc2c(-c3ccc(OCCCNCc4ccccc4F)cc3)occ2c1
InChIInChI=1S/C24H21F2NO2/c25-20-8-11-22-19(14-20)16-29-24(22)17-6-9-21(10-7-17)28-13-3-12-27-15-18-4-1-2-5-23(18)26/h1-2,4-11,14,16,27H,3,12-13,15H2
InChIKeyOCHFYTRFTXDRSM-UHFFFAOYSA-N
XLogP5.94
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine (CID 67012995) is 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine is Fc1ccc2c(-c3ccc(OCCCNCc4ccccc4F)cc3)occ2c1.
What is the InChIKey of 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is OCHFYTRFTXDRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO2/c25-20-8-11-22-19(14-20)16-29-24(22)17-6-9-21(10-7-17)28-13-3-12-27-15-18-4-1-2-5-23(18)26/h1-2,4-11,14,16,27H,3,12-13,15H2.
What are the key properties of 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine?
3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 393.43 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-N-[(2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 67012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).