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

C25H21F4NO3 — CID 70131472

IUPAC(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol
SMILESO[C@H](CNCc1ccc(C(F)(F)F)cc1)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C25H21F4NO3/c26-20-7-10-23-18(11-20)14-33-24(23)17-3-8-22(9-4-17)32-15-21(31)13-30-12-16-1-5-19(6-2-16)25(27,28)29/h1-11,14,21,30-31H,12-13,15H2/t21-/m1/s1
InChIKeyXGZJIJLOQXKQAB-OAQYLSRUSA-N
MW459.44 g/mol
LogP5.79
Rot. Bonds8

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

(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol (PubChem CID 70131472) has the molecular formula C25H21F4NO3 and a molecular weight of 459.44 g/mol. Its IUPAC name is (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol
PubChem CID70131472
Molecular FormulaC25H21F4NO3
Molecular Weight459.44 g/mol
Exact Mass459.15
IUPAC Name(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol
SMILESO[C@H](CNCc1ccc(C(F)(F)F)cc1)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C25H21F4NO3/c26-20-7-10-23-18(11-20)14-33-24(23)17-3-8-22(9-4-17)32-15-21(31)13-30-12-16-1-5-19(6-2-16)25(27,28)29/h1-11,14,21,30-31H,12-13,15H2/t21-/m1/s1
InChIKeyXGZJIJLOQXKQAB-OAQYLSRUSA-N
XLogP5.79
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.79
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-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol (CID 70131472) is (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol is O[C@H](CNCc1ccc(C(F)(F)F)cc1)COc1ccc(-c2occ3cc(F)ccc23)cc1.
What is the InChIKey of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The InChIKey is XGZJIJLOQXKQAB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21F4NO3/c26-20-7-10-23-18(11-20)14-33-24(23)17-3-8-22(9-4-17)32-15-21(31)13-30-12-16-1-5-19(6-2-16)25(27,28)29/h1-11,14,21,30-31H,12-13,15H2/t21-/m1/s1.
What are the key properties of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol has a molecular weight of 459.44 g/mol, XLogP of 5.79, 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-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 70131472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).