[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

C174H236F16O18 — CID 157216995

About [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 157216995) has the molecular formula C174H236F16O18 and a molecular weight of 2919.75 g/mol. Its IUPAC name is [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
• PubChem CID: 157216995
• Molecular Formula: C174H236F16O18
• Molecular Weight: 2919.75 g/mol
• Exact Mass: 2917.73
• IUPAC Name: [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
• SMILES: CC(C)(CCO)CC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2.CC(C)c1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(C(C)(C)O)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(c1ccc(C(C)(C)C)cc1)(C3)C2.CCCCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.CCCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.CCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1
• InChI: InChI=1S/2C24H32F2O2.2C23H30F2O2.C22H28F2O2.C21H26F2O2.C20H32F2O3.C17H26F2O3/c1-21(2,3)18-5-7-19(8-6-18)24-12-16-9-17(13-24)11-23(10-16,14-24)15-28-20(27)22(4,25)26;1-3-4-5-17-6-8-20(9-7-17)24-13-18-10-19(14-24)12-23(11-18,15-24)16-28-21(27)22(2,25)26;1-15(2)18-4-6-19(7-5-18)23-11-16-8-17(12-23)10-22(9-16,13-23)14-27-20(26)21(3,24)25;1-3-4-16-5-7-19(8-6-16)23-12-17-9-18(13-23)11-22(10-17,14-23)15-27-20(26)21(2,24)25;1-3-15-4-6-18(7-5-15)22-11-16-8-17(12-22)10-21(9-16,13-22)14-26-19(25)20(2,23)24;1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-17(2,4-5-23)11-19-7-14-6-15(8-19)10-20(9-14,12-19)13-25-16(24)18(3,21)22;1-14(2,21)17-7-11-4-12(8-17)6-16(5-11,9-17)10-22-13(20)15(3,18)19/h5-8,16-17H,9-15H2,1-4H3;6-9,18-19H,3-5,10-16H2,1-2H3;4-7,15-17H,8-14H2,1-3H3;5-8,17-18H,3-4,9-15H2,1-2H3;4-7,16-17H,3,8-14H2,1-2H3;3-6,15-16H,7-13H2,1-2H3;14-15,23H,4-13H2,1-3H3;11-12,21H,4-10H2,1-3H3
• InChIKey: ASNOSHSZLZAIHL-UHFFFAOYSA-N
• XLogP: 42.04
• TPSA: 250.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2919.75
LogP ≤ 5	42.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?

The IUPAC name of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 157216995) is [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.

What is the SMILES notation for [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?

The canonical SMILES for [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is CC(C)(CCO)CC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2.CC(C)c1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(C(C)(C)O)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(c1ccc(C(C)(C)C)cc1)(C3)C2.CCCCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.CCCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.CCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.

What is the InChIKey of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?

The InChIKey is ASNOSHSZLZAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H32F2O2.2C23H30F2O2.C22H28F2O2.C21H26F2O2.C20H32F2O3.C17H26F2O3/c1-21(2,3)18-5-7-19(8-6-18)24-12-16-9-17(13-24)11-23(10-16,14-24)15-28-20(27)22(4,25)26;1-3-4-5-17-6-8-20(9-7-17)24-13-18-10-19(14-24)12-23(11-18,15-24)16-28-21(27)22(2,25)26;1-15(2)18-4-6-19(7-5-18)23-11-16-8-17(12-23)10-22(9-16,13-23)14-27-20(26)21(3,24)25;1-3-4-16-5-7-19(8-6-16)23-12-17-9-18(13-23)11-22(10-17,14-23)15-27-20(26)21(2,24)25;1-3-15-4-6-18(7-5-15)22-11-16-8-17(12-22)10-21(9-16,13-22)14-26-19(25)20(2,23)24;1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-17(2,4-5-23)11-19-7-14-6-15(8-19)10-20(9-14,12-19)13-25-16(24)18(3,21)22;1-14(2,21)17-7-11-4-12(8-17)6-16(5-11,9-17)10-22-13(20)15(3,18)19/h5-8,16-17H,9-15H2,1-4H3;6-9,18-19H,3-5,10-16H2,1-2H3;4-7,15-17H,8-14H2,1-3H3;5-8,17-18H,3-4,9-15H2,1-2H3;4-7,16-17H,3,8-14H2,1-2H3;3-6,15-16H,7-13H2,1-2H3;14-15,23H,4-13H2,1-3H3;11-12,21H,4-10H2,1-3H3.

What are the key properties of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?

[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 2919.75 g/mol, XLogP of 42.04, 42 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-hydroxy-2,2-dimethylbutyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-hydroxypropan-2-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 157216995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).