[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

C23H30F2O2 — CID 59602285

IUPAC[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(C)c1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C23H30F2O2/c1-15(2)18-4-6-19(7-5-18)23-11-16-8-17(12-23)10-22(9-16,13-23)14-27-20(26)21(3,24)25/h4-7,15-17H,8-14H2,1-3H3
InChIKeyDSKATUGASCICLA-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.85
Rot. Bonds5

About [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 59602285) has the molecular formula C23H30F2O2 and a molecular weight of 376.49 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID59602285
Molecular FormulaC23H30F2O2
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(C)c1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C23H30F2O2/c1-15(2)18-4-6-19(7-5-18)23-11-16-8-17(12-23)10-22(9-16,13-23)14-27-20(26)21(3,24)25/h4-7,15-17H,8-14H2,1-3H3
InChIKeyDSKATUGASCICLA-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 59602285) is [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is CC(C)c1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is DSKATUGASCICLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O2/c1-15(2)18-4-6-19(7-5-18)23-11-16-8-17(12-23)10-22(9-16,13-23)14-27-20(26)21(3,24)25/h4-7,15-17H,8-14H2,1-3H3.
What are the key properties of [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 376.49 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).