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

C20H24F2O3 — CID 59602336

IUPAC[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2
InChIInChI=1S/C20H24F2O3/c1-18(21,22)17(24)25-12-19-7-13-6-14(8-19)10-20(9-13,11-19)15-2-4-16(23)5-3-15/h2-5,13-14,23H,6-12H2,1H3
InChIKeyOVUFXMTXYZLYLX-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.43
Rot. Bonds4

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

[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 59602336) has the molecular formula C20H24F2O3 and a molecular weight of 350.40 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID59602336
Molecular FormulaC20H24F2O3
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Name[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2
InChIInChI=1S/C20H24F2O3/c1-18(21,22)17(24)25-12-19-7-13-6-14(8-19)10-20(9-13,11-19)15-2-4-16(23)5-3-15/h2-5,13-14,23H,6-12H2,1H3
InChIKeyOVUFXMTXYZLYLX-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 59602336) is [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2.
What is the InChIKey of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is OVUFXMTXYZLYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O3/c1-18(21,22)17(24)25-12-19-7-13-6-14(8-19)10-20(9-13,11-19)15-2-4-16(23)5-3-15/h2-5,13-14,23H,6-12H2,1H3.
What are the key properties of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 350.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).