(2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol

C24H20F3NO3 — CID 67013284

IUPAC(2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
SMILESO[C@H](CNCc1c(F)cccc1F)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C24H20F3NO3/c25-17-6-9-20-16(10-17)13-31-24(20)15-4-7-19(8-5-15)30-14-18(29)11-28-12-21-22(26)2-1-3-23(21)27/h1-10,13,18,28-29H,11-12,14H2/t18-/m1/s1
InChIKeyWWISAADOIJLGSV-GOSISDBHSA-N
MW427.42 g/mol
LogP5.05
Rot. Bonds8

About (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol

(2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol (PubChem CID 67013284) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
PubChem CID67013284
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name(2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
SMILESO[C@H](CNCc1c(F)cccc1F)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C24H20F3NO3/c25-17-6-9-20-16(10-17)13-31-24(20)15-4-7-19(8-5-15)30-14-18(29)11-28-12-21-22(26)2-1-3-23(21)27/h1-10,13,18,28-29H,11-12,14H2/t18-/m1/s1
InChIKeyWWISAADOIJLGSV-GOSISDBHSA-N
XLogP5.05
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol (CID 67013284) is (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol is O[C@H](CNCc1c(F)cccc1F)COc1ccc(-c2occ3cc(F)ccc23)cc1.
What is the InChIKey of (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The InChIKey is WWISAADOIJLGSV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20F3NO3/c25-17-6-9-20-16(10-17)13-31-24(20)15-4-7-19(8-5-15)30-14-18(29)11-28-12-21-22(26)2-1-3-23(21)27/h1-10,13,18,28-29H,11-12,14H2/t18-/m1/s1.
What are the key properties of (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
(2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol has a molecular weight of 427.42 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,6-difluorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 67013284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).