[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

C46H60F4O4 — CID 91042953

About [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 91042953) has the molecular formula C46H60F4O4 and a molecular weight of 752.97 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
• PubChem CID: 91042953
• Molecular Formula: C46H60F4O4
• Molecular Weight: 752.97 g/mol
• Exact Mass: 752.44
• IUPAC Name: [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
• SMILES: CC(F)(F)C(=O)OCC12CC3CC(C1)CC(c1ccc(C(C)(C)C)cc1)(C3)C2.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c(C)c1
• InChI: InChI=1S/C24H32F2O2.C22H28F2O2/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;1-14-4-5-18(15(2)6-14)22-10-16-7-17(11-22)9-21(8-16,12-22)13-26-19(25)20(3,23)24/h5-8,16-17H,9-15H2,1-4H3;4-6,16-17H,7-13H2,1-3H3
• InChIKey: WNXDHLLKJQHSIB-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.97
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?

The IUPAC name of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 91042953) is [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.

What is the SMILES notation for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?

The canonical SMILES for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(c1ccc(C(C)(C)C)cc1)(C3)C2.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c(C)c1.

What is the InChIKey of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?

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

What are the key properties of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?

[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 752.97 g/mol, XLogP of 11.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 91042953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).