1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate

C91H122F14O20 — CID 158499186

About 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate

1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate (PubChem CID 158499186) has the molecular formula C91H122F14O20 and a molecular weight of 1801.93 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate
• PubChem CID: 158499186
• Molecular Formula: C91H122F14O20
• Molecular Weight: 1801.93 g/mol
• Exact Mass: 1800.83
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate
• SMILES: C.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1COC(=O)C1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1
• InChI: InChI=1S/C21H26F2O2.C14H20F2O3.C14H20F2O2.C13H16F2O3.C11H12F2O4.C10H16F2O2.C7H8F2O4.CH4/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8;1-7(8,9)6(11)13-4-2-5(10)12-3-4;/h3-6,15-16H,7-13H2,1-2H3;9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3;4H,2-3H2,1H3;1H4
• InChIKey: HJRHWWXOJQBYTR-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 274.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.93
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate (CID 158499186) is 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate.

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate is C.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1COC(=O)C1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate?

The InChIKey is HJRHWWXOJQBYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O2.C14H20F2O3.C14H20F2O2.C13H16F2O3.C11H12F2O4.C10H16F2O2.C7H8F2O4.CH4/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8;1-7(8,9)6(11)13-4-2-5(10)12-3-4;/h3-6,15-16H,7-13H2,1-2H3;9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3;4H,2-3H2,1H3;1H4.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate?

1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate has a molecular weight of 1801.93 g/mol, XLogP of 18.32, 19 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 158499186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).