(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol

C24H28FNO3 — CID 67013327

IUPAC(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
SMILESCN(C[C@@H](O)COc1ccc(-c2occ3cc(F)ccc23)cc1)C1CCCCC1
InChIInChI=1S/C24H28FNO3/c1-26(20-5-3-2-4-6-20)14-21(27)16-28-22-10-7-17(8-11-22)24-23-12-9-19(25)13-18(23)15-29-24/h7-13,15,20-21,27H,2-6,14,16H2,1H3/t21-/m1/s1
InChIKeyUOHHCCZOGREFCT-OAQYLSRUSA-N
MW397.49 g/mol
LogP5.24
Rot. Bonds7

About (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol

(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol (PubChem CID 67013327) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
PubChem CID67013327
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol
SMILESCN(C[C@@H](O)COc1ccc(-c2occ3cc(F)ccc23)cc1)C1CCCCC1
InChIInChI=1S/C24H28FNO3/c1-26(20-5-3-2-4-6-20)14-21(27)16-28-22-10-7-17(8-11-22)24-23-12-9-19(25)13-18(23)15-29-24/h7-13,15,20-21,27H,2-6,14,16H2,1H3/t21-/m1/s1
InChIKeyUOHHCCZOGREFCT-OAQYLSRUSA-N
XLogP5.24
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol (CID 67013327) is (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol is CN(C[C@@H](O)COc1ccc(-c2occ3cc(F)ccc23)cc1)C1CCCCC1.
What is the InChIKey of (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
The InChIKey is UOHHCCZOGREFCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-26(20-5-3-2-4-6-20)14-21(27)16-28-22-10-7-17(8-11-22)24-23-12-9-19(25)13-18(23)15-29-24/h7-13,15,20-21,27H,2-6,14,16H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol?
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol has a molecular weight of 397.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 67013327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).