(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol

C24H21F2NO3 — CID 70130682

IUPAC(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol
SMILESO[C@H](CNCc1ccccc1F)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C24H21F2NO3/c25-19-7-10-22-18(11-19)14-30-24(22)16-5-8-21(9-6-16)29-15-20(28)13-27-12-17-3-1-2-4-23(17)26/h1-11,14,20,27-28H,12-13,15H2/t20-/m1/s1
InChIKeyQEBDAKSPIFNFCP-HXUWFJFHSA-N
MW409.43 g/mol
LogP4.91
Rot. Bonds8

About (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol

(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol (PubChem CID 70130682) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol
PubChem CID70130682
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol
SMILESO[C@H](CNCc1ccccc1F)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C24H21F2NO3/c25-19-7-10-22-18(11-19)14-30-24(22)16-5-8-21(9-6-16)29-15-20(28)13-27-12-17-3-1-2-4-23(17)26/h1-11,14,20,27-28H,12-13,15H2/t20-/m1/s1
InChIKeyQEBDAKSPIFNFCP-HXUWFJFHSA-N
XLogP4.91
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol (CID 70130682) is (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol is O[C@H](CNCc1ccccc1F)COc1ccc(-c2occ3cc(F)ccc23)cc1.
What is the InChIKey of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol?
The InChIKey is QEBDAKSPIFNFCP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21F2NO3/c25-19-7-10-22-18(11-19)14-30-24(22)16-5-8-21(9-6-16)29-15-20(28)13-27-12-17-3-1-2-4-23(17)26/h1-11,14,20,27-28H,12-13,15H2/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol?
(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol has a molecular weight of 409.43 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(2-fluorophenyl)methylamino]propan-2-ol is sourced from PubChem (CID 70130682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).