2-adamantyl 2,2,3,3,3-pentafluoropropanoate

C13H15F5O2 — CID 584188

IUPAC2-adamantyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F5O2/c14-12(15,13(16,17)18)11(19)20-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKeyYGAONVPQZFNICW-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.55
Rot. Bonds2

About 2-adamantyl 2,2,3,3,3-pentafluoropropanoate

2-adamantyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 584188) has the molecular formula C13H15F5O2 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-adamantyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-adamantyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID584188
Molecular FormulaC13H15F5O2
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Name2-adamantyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F5O2/c14-12(15,13(16,17)18)11(19)20-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKeyYGAONVPQZFNICW-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-adamantyl 2,2,3,3,3-pentafluoropropanoate (CID 584188) is 2-adamantyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-adamantyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-adamantyl 2,2,3,3,3-pentafluoropropanoate is O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-adamantyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is YGAONVPQZFNICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O2/c14-12(15,13(16,17)18)11(19)20-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2.
What are the key properties of 2-adamantyl 2,2,3,3,3-pentafluoropropanoate?
2-adamantyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 298.25 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 584188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).