6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate

C19H28F4O2 — CID 89280251

IUPAC6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
SMILESCC(F)(F)C(F)(F)CCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28F4O2/c1-17(20,21)19(22,23)5-3-2-4-6-25-16(24)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,2-12H2,1H3
InChIKeyRZYUROKAELBTNY-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.60
Rot. Bonds8

About 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate

6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate (PubChem CID 89280251) has the molecular formula C19H28F4O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate.

Molecular Properties

Compound Name6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
PubChem CID89280251
Molecular FormulaC19H28F4O2
Molecular Weight364.42 g/mol
Exact Mass364.20
IUPAC Name6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
SMILESCC(F)(F)C(F)(F)CCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28F4O2/c1-17(20,21)19(22,23)5-3-2-4-6-25-16(24)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,2-12H2,1H3
InChIKeyRZYUROKAELBTNY-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate?
The IUPAC name of 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate (CID 89280251) is 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate.
What is the SMILES notation for 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate?
The canonical SMILES for 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate is CC(F)(F)C(F)(F)CCCCCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate?
The InChIKey is RZYUROKAELBTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4O2/c1-17(20,21)19(22,23)5-3-2-4-6-25-16(24)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,2-12H2,1H3.
What are the key properties of 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate?
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate is sourced from PubChem (CID 89280251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).