(2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol

C21H19FN2O3S — CID 67013598

About (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol

(2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol (PubChem CID 67013598) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol
• PubChem CID: 67013598
• Molecular Formula: C21H19FN2O3S
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.11
• IUPAC Name: (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol
• SMILES: O[C@H](CNCc1cccs1)COc1ccc(-c2onc3cc(F)ccc23)cc1
• InChI: InChI=1S/C21H19FN2O3S/c22-15-5-8-19-20(10-15)24-27-21(19)14-3-6-17(7-4-14)26-13-16(25)11-23-12-18-2-1-9-28-18/h1-10,16,23,25H,11-13H2/t16-/m1/s1
• InChIKey: AWHWRNIAZAYFNE-MRXNPFEDSA-N
• XLogP: 4.22
• TPSA: 67.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol?

The IUPAC name of (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol (CID 67013598) is (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol.

What is the SMILES notation for (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol?

The canonical SMILES for (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol is O[C@H](CNCc1cccs1)COc1ccc(-c2onc3cc(F)ccc23)cc1.

What is the InChIKey of (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol?

The InChIKey is AWHWRNIAZAYFNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c22-15-5-8-19-20(10-15)24-27-21(19)14-3-6-17(7-4-14)26-13-16(25)11-23-12-18-2-1-9-28-18/h1-10,16,23,25H,11-13H2/t16-/m1/s1.

What are the key properties of (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol?

(2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol has a molecular weight of 398.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 67013598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).