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

C24H21ClFNO3 — CID 67013419

IUPAC(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
SMILESO[C@H](CNCc1ccc(Cl)cc1)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C24H21ClFNO3/c25-19-5-1-16(2-6-19)12-27-13-21(28)15-29-22-8-3-17(4-9-22)24-23-10-7-20(26)11-18(23)14-30-24/h1-11,14,21,27-28H,12-13,15H2/t21-/m1/s1
InChIKeyRBEOYYLGUNKNTA-OAQYLSRUSA-N
MW425.89 g/mol
LogP5.42
Rot. Bonds8

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

(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol (PubChem CID 67013419) has the molecular formula C24H21ClFNO3 and a molecular weight of 425.89 g/mol. Its IUPAC name is (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
PubChem CID67013419
Molecular FormulaC24H21ClFNO3
Molecular Weight425.89 g/mol
Exact Mass425.12
IUPAC Name(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
SMILESO[C@H](CNCc1ccc(Cl)cc1)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C24H21ClFNO3/c25-19-5-1-16(2-6-19)12-27-13-21(28)15-29-22-8-3-17(4-9-22)24-23-10-7-20(26)11-18(23)14-30-24/h1-11,14,21,27-28H,12-13,15H2/t21-/m1/s1
InChIKeyRBEOYYLGUNKNTA-OAQYLSRUSA-N
XLogP5.42
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol (CID 67013419) is (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol is O[C@H](CNCc1ccc(Cl)cc1)COc1ccc(-c2occ3cc(F)ccc23)cc1.
What is the InChIKey of (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The InChIKey is RBEOYYLGUNKNTA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21ClFNO3/c25-19-5-1-16(2-6-19)12-27-13-21(28)15-29-22-8-3-17(4-9-22)24-23-10-7-20(26)11-18(23)14-30-24/h1-11,14,21,27-28H,12-13,15H2/t21-/m1/s1.
What are the key properties of (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol has a molecular weight of 425.89 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 67013419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).