(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate

C13H18F2O3 — CID 58108063

IUPAC(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C13H18F2O3/c1-12(14,15)11(16)18-10-8-2-7-3-9(10)6-13(17,4-7)5-8/h7-10,17H,2-6H2,1H3
InChIKeyMPOBXNMTOUCSNC-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.12
Rot. Bonds2

About (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate

(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate (PubChem CID 58108063) has the molecular formula C13H18F2O3 and a molecular weight of 260.28 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
PubChem CID58108063
Molecular FormulaC13H18F2O3
Molecular Weight260.28 g/mol
Exact Mass260.12
IUPAC Name(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C13H18F2O3/c1-12(14,15)11(16)18-10-8-2-7-3-9(10)6-13(17,4-7)5-8/h7-10,17H,2-6H2,1H3
InChIKeyMPOBXNMTOUCSNC-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate?
The IUPAC name of (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate (CID 58108063) is (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate?
The canonical SMILES for (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate?
The InChIKey is MPOBXNMTOUCSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O3/c1-12(14,15)11(16)18-10-8-2-7-3-9(10)6-13(17,4-7)5-8/h7-10,17H,2-6H2,1H3.
What are the key properties of (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate?
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate has a molecular weight of 260.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-adamantyl) 2,2-difluoropropanoate is sourced from PubChem (CID 58108063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).