3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone

C91H94F30N6O13 — CID 162112022

About 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone

3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone (PubChem CID 162112022) has the molecular formula C91H94F30N6O13 and a molecular weight of 2049.72 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone.

Molecular Properties

• Compound Name: 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
• PubChem CID: 162112022
• Molecular Formula: C91H94F30N6O13
• Molecular Weight: 2049.72 g/mol
• Exact Mass: 2048.64
• IUPAC Name: 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
• SMILES: COCCn1cc(C(=O)C(F)(F)F)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)O)c2c(C(F)(F)F)cccc21.COCCn1ccc2c(C(F)(F)F)cccc21.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCO)c2cccc(C(F)(F)F)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H24F5NO2.C20H22F5NO2.C14H11F6NO2.C13H12F3NO3.C12H12F3NO.C7H13F2N.C4F6O3/c1-29-12-11-27-13-15(19-16(21(24,25)26)3-2-4-17(19)27)18(28)6-5-14-7-9-20(22,23)10-8-14;21-19(22)8-6-13(7-9-19)4-5-17(28)14-12-26(10-11-27)16-3-1-2-15(18(14)16)20(23,24)25;1-23-6-5-21-7-8(12(22)14(18,19)20)11-9(13(15,16)17)3-2-4-10(11)21;1-20-6-5-17-7-8(12(18)19)11-9(13(14,15)16)3-2-4-10(11)17;1-17-8-7-16-6-5-9-10(12(13,14)15)3-2-4-11(9)16;8-7(9)3-1-6(5-10)2-4-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4,13-14H,5-12H2,1H3;1-3,12-13,27H,4-11H2;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,18,19);2-6H,7-8H2,1H3;6H,1-5,10H2
• InChIKey: ZGGWOOAHTFLMFX-UHFFFAOYSA-N
• XLogP: 24.85
• TPSA: 239.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.72
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?

The IUPAC name of 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone (CID 162112022) is 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone.

What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?

The canonical SMILES for 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone is COCCn1cc(C(=O)C(F)(F)F)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)O)c2c(C(F)(F)F)cccc21.COCCn1ccc2c(C(F)(F)F)cccc21.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCO)c2cccc(C(F)(F)F)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?

The InChIKey is ZGGWOOAHTFLMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5NO2.C20H22F5NO2.C14H11F6NO2.C13H12F3NO3.C12H12F3NO.C7H13F2N.C4F6O3/c1-29-12-11-27-13-15(19-16(21(24,25)26)3-2-4-17(19)27)18(28)6-5-14-7-9-20(22,23)10-8-14;21-19(22)8-6-13(7-9-19)4-5-17(28)14-12-26(10-11-27)16-3-1-2-15(18(14)16)20(23,24)25;1-23-6-5-21-7-8(12(22)14(18,19)20)11-9(13(15,16)17)3-2-4-10(11)21;1-20-6-5-17-7-8(12(18)19)11-9(13(14,15)16)3-2-4-10(11)17;1-17-8-7-16-6-5-9-10(12(13,14)15)3-2-4-11(9)16;8-7(9)3-1-6(5-10)2-4-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4,13-14H,5-12H2,1H3;1-3,12-13,27H,4-11H2;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,18,19);2-6H,7-8H2,1H3;6H,1-5,10H2;.

What are the key properties of 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?

3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone has a molecular weight of 2049.72 g/mol, XLogP of 24.85, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone is sourced from PubChem (CID 162112022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).