(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol

C24H24FNO4 — CID 93147393

About (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 93147393) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
• PubChem CID: 93147393
• Molecular Formula: C24H24FNO4
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.17
• IUPAC Name: (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
• SMILES: O[C@@H](COc1ccccc1)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F
• InChI: InChI=1S/C24H24FNO4/c25-22-9-5-4-6-19(22)14-26(13-18-10-11-23-24(12-18)30-17-29-23)15-20(27)16-28-21-7-2-1-3-8-21/h1-12,20,27H,13-17H2/t20-/m1/s1
• InChIKey: DBBZNOMZHYKVEQ-HXUWFJFHSA-N
• XLogP: 4.00
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?

The IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol (CID 93147393) is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol.

What is the SMILES notation for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?

The canonical SMILES for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol is O[C@@H](COc1ccccc1)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F.

What is the InChIKey of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?

The InChIKey is DBBZNOMZHYKVEQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24FNO4/c25-22-9-5-4-6-19(22)14-26(13-18-10-11-23-24(12-18)30-17-29-23)15-20(27)16-28-21-7-2-1-3-8-21/h1-12,20,27H,13-17H2/t20-/m1/s1.

What are the key properties of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 409.46 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 93147393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).