4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate

C13H20F4O2 — CID 58568343

IUPAC4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate
SMILESCC(F)(F)C(F)(F)CCCOC(=O)C1CCCCC1
InChIInChI=1S/C13H20F4O2/c1-12(14,15)13(16,17)8-5-9-19-11(18)10-6-3-2-4-7-10/h10H,2-9H2,1H3
InChIKeyLJPFSHZZEUACLU-UHFFFAOYSA-N
MW284.29 g/mol
LogP4.18
Rot. Bonds6

About 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate

4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate (PubChem CID 58568343) has the molecular formula C13H20F4O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate.

Molecular Properties

Compound Name4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate
PubChem CID58568343
Molecular FormulaC13H20F4O2
Molecular Weight284.29 g/mol
Exact Mass284.14
IUPAC Name4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate
SMILESCC(F)(F)C(F)(F)CCCOC(=O)C1CCCCC1
InChIInChI=1S/C13H20F4O2/c1-12(14,15)13(16,17)8-5-9-19-11(18)10-6-3-2-4-7-10/h10H,2-9H2,1H3
InChIKeyLJPFSHZZEUACLU-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 54.18
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 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate?
The IUPAC name of 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate (CID 58568343) is 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate.
What is the SMILES notation for 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate?
The canonical SMILES for 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate is CC(F)(F)C(F)(F)CCCOC(=O)C1CCCCC1.
What is the InChIKey of 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate?
The InChIKey is LJPFSHZZEUACLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O2/c1-12(14,15)13(16,17)8-5-9-19-11(18)10-6-3-2-4-7-10/h10H,2-9H2,1H3.
What are the key properties of 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate?
4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate has a molecular weight of 284.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluorohexyl cyclohexanecarboxylate is sourced from PubChem (CID 58568343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).