methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C22H20BrF3O4 — CID 86700813

About methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86700813) has the molecular formula C22H20BrF3O4 and a molecular weight of 485.30 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 86700813
• Molecular Formula: C22H20BrF3O4
• Molecular Weight: 485.30 g/mol
• Exact Mass: 484.05
• IUPAC Name: methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CBr)ccc21
• InChI: InChI=1S/C22H20BrF3O4/c1-28-21(27)8-12-11-29-20-9-13(2-3-14(12)20)30-19-7-5-15-16(19)4-6-18(17(15)10-23)22(24,25)26/h2-4,6,9,12,19H,5,7-8,10-11H2,1H3/t12-,19-/m1/s1
• InChIKey: PVNCLTPSVAVJSR-CWTRNNRKSA-N
• XLogP: 5.71
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.30
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86700813) is methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CBr)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is PVNCLTPSVAVJSR-CWTRNNRKSA-N. The full InChI is InChI=1S/C22H20BrF3O4/c1-28-21(27)8-12-11-29-20-9-13(2-3-14(12)20)30-19-7-5-15-16(19)4-6-18(17(15)10-23)22(24,25)26/h2-4,6,9,12,19H,5,7-8,10-11H2,1H3/t12-,19-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 485.30 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(1R)-4-(bromomethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86700813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).