(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate

C95H141F13O21 — CID 158637407

About (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate

(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate (PubChem CID 158637407) has the molecular formula C95H141F13O21 and a molecular weight of 1866.13 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate
• PubChem CID: 158637407
• Molecular Formula: C95H141F13O21
• Molecular Weight: 1866.13 g/mol
• Exact Mass: 1864.98
• IUPAC Name: (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate
• SMILES: CC(C)(C(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(C)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1C2CCC(CC2)C1CO.CC(F)(F)C(=O)OCC1CC2CC(O)C1C2.CC(F)(F)C(=O)OCC1CC2CC1CC2O
• InChI: InChI=1S/C16H23F3O3.2C15H23FO3.C14H20F2O3.C13H20F2O3.2C11H16F2O3/c1-13(2,16(17,18)19)12(20)22-9-14-4-10-3-11(5-14)7-15(21,6-10)8-14;2*1-13(2,16)12(17)19-9-14-4-10-3-11(5-14)7-15(18,6-10)8-14;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(14,15)12(17)18-7-11-9-4-2-8(3-5-9)10(11)6-16;1-11(12,13)10(15)16-5-8-3-7-2-6(8)4-9(7)14;1-11(12,13)10(15)16-5-7-2-6-3-8(7)9(14)4-6/h10-11,21H,3-9H2,1-2H3;2*10-11,18H,3-9H2,1-2H3;9-10,18H,2-8H2,1H3;8-11,16H,2-7H2,1H3;2*6-9,14H,2-5H2,1H3
• InChIKey: HZYDKXCHQOUUGE-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 325.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1866.13
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate?

The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate (CID 158637407) is (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate?

The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate is CC(C)(C(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(C)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1C2CCC(CC2)C1CO.CC(F)(F)C(=O)OCC1CC2CC(O)C1C2.CC(F)(F)C(=O)OCC1CC2CC1CC2O.

What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate?

The InChIKey is HZYDKXCHQOUUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O3.2C15H23FO3.C14H20F2O3.C13H20F2O3.2C11H16F2O3/c1-13(2,16(17,18)19)12(20)22-9-14-4-10-3-11(5-14)7-15(21,6-10)8-14;2*1-13(2,16)12(17)19-9-14-4-10-3-11(5-14)7-15(18,6-10)8-14;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(14,15)12(17)18-7-11-9-4-2-8(3-5-9)10(11)6-16;1-11(12,13)10(15)16-5-8-3-7-2-6(8)4-9(7)14;1-11(12,13)10(15)16-5-7-2-6-3-8(7)9(14)4-6/h10-11,21H,3-9H2,1-2H3;2*10-11,18H,3-9H2,1-2H3;9-10,18H,2-8H2,1H3;8-11,16H,2-7H2,1H3;2*6-9,14H,2-5H2,1H3.

What are the key properties of (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate?

(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate has a molecular weight of 1866.13 g/mol, XLogP of 16.60, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate);(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate;[3-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 158637407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).