(1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C41H32F12O6 — CID 158535338

About (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

(1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 158535338) has the molecular formula C41H32F12O6 and a molecular weight of 848.68 g/mol. Its IUPAC name is (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 158535338
• Molecular Formula: C41H32F12O6
• Molecular Weight: 848.68 g/mol
• Exact Mass: 848.20
• IUPAC Name: (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(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]3CCc4c(C(F)(F)F)ccc(F)c43)ccc21.O=C1CCc2c(C(F)(F)F)ccc(F)c21.O[C@H]1CCc2c(C(F)(F)F)ccc(F)c21
• InChI: InChI=1S/C21H18F4O4.C10H8F4O.C10H6F4O/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-4-14-15(21(23,24)25)5-6-16(22)20(14)17;2*11-7-3-2-6(10(12,13)14)5-1-4-8(15)9(5)7/h2-3,5-6,9,11,17H,4,7-8,10H2,1H3;2-3,8,15H,1,4H2;2-3H,1,4H2/t11-,17-;8-;/m10./s1
• InChIKey: HNWJYPLACWWQDR-QURJYMSNSA-N
• XLogP: 10.75
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.68
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 158535338) is (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(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]3CCc4c(C(F)(F)F)ccc(F)c43)ccc21.O=C1CCc2c(C(F)(F)F)ccc(F)c21.O[C@H]1CCc2c(C(F)(F)F)ccc(F)c21.

What is the InChIKey of (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is HNWJYPLACWWQDR-QURJYMSNSA-N. The full InChI is InChI=1S/C21H18F4O4.C10H8F4O.C10H6F4O/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-4-14-15(21(23,24)25)5-6-16(22)20(14)17;2*11-7-3-2-6(10(12,13)14)5-1-4-8(15)9(5)7/h2-3,5-6,9,11,17H,4,7-8,10H2,1H3;2-3,8,15H,1,4H2;2-3H,1,4H2/t11-,17-;8-;/m10./s1.

What are the key properties of (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

(1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 848.68 g/mol, XLogP of 10.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;7-fluoro-4-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 158535338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).