5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate

C14H22F4O2 — CID 58568348

IUPAC5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1
InChIInChI=1S/C14H22F4O2/c1-13(15,16)14(17,18)9-5-6-10-20-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyOCTLQLBDWXCYQJ-UHFFFAOYSA-N
MW298.32 g/mol
LogP4.57
Rot. Bonds7

About 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate

5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate (PubChem CID 58568348) has the molecular formula C14H22F4O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate.

Molecular Properties

Compound Name5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate
PubChem CID58568348
Molecular FormulaC14H22F4O2
Molecular Weight298.32 g/mol
Exact Mass298.16
IUPAC Name5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1
InChIInChI=1S/C14H22F4O2/c1-13(15,16)14(17,18)9-5-6-10-20-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyOCTLQLBDWXCYQJ-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 54.57
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 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate?
The IUPAC name of 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate (CID 58568348) is 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate.
What is the SMILES notation for 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate?
The canonical SMILES for 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate is CC(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1.
What is the InChIKey of 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate?
The InChIKey is OCTLQLBDWXCYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4O2/c1-13(15,16)14(17,18)9-5-6-10-20-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3.
What are the key properties of 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate?
5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate has a molecular weight of 298.32 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoroheptyl cyclohexanecarboxylate is sourced from PubChem (CID 58568348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).