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

C23H30F2O2 — CID 58225802

IUPAC[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate
SMILESCC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C23H30F2O2/c1-21(2,3)17-4-6-18(7-5-17)23-11-15-8-16(12-23)10-22(9-15,13-23)14-27-20(26)19(24)25/h4-7,15-16,19H,8-14H2,1-3H3
InChIKeyAKLIASXBOZAVIG-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.63
Rot. Bonds4

About [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate

[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate (PubChem CID 58225802) has the molecular formula C23H30F2O2 and a molecular weight of 376.49 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate
PubChem CID58225802
Molecular FormulaC23H30F2O2
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate
SMILESCC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C23H30F2O2/c1-21(2,3)17-4-6-18(7-5-17)23-11-15-8-16(12-23)10-22(9-15,13-23)14-27-20(26)19(24)25/h4-7,15-16,19H,8-14H2,1-3H3
InChIKeyAKLIASXBOZAVIG-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate?
The IUPAC name of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate (CID 58225802) is [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate is CC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate?
The InChIKey is AKLIASXBOZAVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O2/c1-21(2,3)17-4-6-18(7-5-17)23-11-15-8-16(12-23)10-22(9-15,13-23)14-27-20(26)19(24)25/h4-7,15-16,19H,8-14H2,1-3H3.
What are the key properties of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate?
[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate has a molecular weight of 376.49 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate is sourced from PubChem (CID 58225802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).