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

C48H64F4O4 — CID 123331738

About [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-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 (PubChem CID 123331738) has the molecular formula C48H64F4O4 and a molecular weight of 781.03 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.

Molecular Properties

• Compound Name: [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
• PubChem CID: 123331738
• Molecular Formula: C48H64F4O4
• Molecular Weight: 781.03 g/mol
• Exact Mass: 780.47
• IUPAC Name: [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
• SMILES: 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
• InChI: InChI=1S/2C24H32F2O2/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/h5-8,16-17H,9-15H2,1-4H3;6-9,18-19H,3-5,10-16H2,1-2H3
• InChIKey: CXZZGSVMEKTWPK-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.03
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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?

The IUPAC name of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 123331738) is [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-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?

The canonical SMILES for [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is 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.

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

The InChIKey is CXZZGSVMEKTWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H32F2O2/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/h5-8,16-17H,9-15H2,1-4H3;6-9,18-19H,3-5,10-16H2,1-2H3.

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-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 781.03 g/mol, XLogP of 12.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 123331738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).