(1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C41H32Cl3F9O6 — CID 159506651

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

(1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 159506651) has the molecular formula C41H32Cl3F9O6 and a molecular weight of 898.04 g/mol. Its IUPAC name is (1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: (1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 159506651
• Molecular Formula: C41H32Cl3F9O6
• Molecular Weight: 898.04 g/mol
• Exact Mass: 896.11
• IUPAC Name: (1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-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)c4Cl)ccc21.O=C1CCc2c1ccc(C(F)(F)F)c2Cl.O[C@H]1CCc2c1ccc(C(F)(F)F)c2Cl
• InChI: InChI=1S/C21H18ClF3O4.C10H8ClF3O.C10H6ClF3O/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-5-15-14(17)4-6-16(20(15)22)21(23,24)25;2*11-9-6-2-4-8(15)5(6)1-3-7(9)10(12,13)14/h2-4,6,9,11,17H,5,7-8,10H2,1H3;1,3,8,15H,2,4H2;1,3H,2,4H2/t11-,17-;8-;/m10./s1
• InChIKey: MABNCNXRPQCUCF-QURJYMSNSA-N
• XLogP: 12.29
• 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	898.04
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 159506651) is (1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

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

The canonical SMILES for (1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-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)c4Cl)ccc21.O=C1CCc2c1ccc(C(F)(F)F)c2Cl.O[C@H]1CCc2c1ccc(C(F)(F)F)c2Cl.

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

The InChIKey is MABNCNXRPQCUCF-QURJYMSNSA-N. The full InChI is InChI=1S/C21H18ClF3O4.C10H8ClF3O.C10H6ClF3O/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-5-15-14(17)4-6-16(20(15)22)21(23,24)25;2*11-9-6-2-4-8(15)5(6)1-3-7(9)10(12,13)14/h2-4,6,9,11,17H,5,7-8,10H2,1H3;1,3,8,15H,2,4H2;1,3H,2,4H2/t11-,17-;8-;/m10./s1.

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

(1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 898.04 g/mol, XLogP of 12.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol;4-chloro-5-(trifluoromethyl)-2,3-dihydroinden-1-one;methyl 2-[(3S)-6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 159506651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).