2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate

C14H14F12O2 — CID 557921

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1CCCCC1
InChIInChI=1S/C14H14F12O2/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)6-28-8(27)7-4-2-1-3-5-7/h7,9H,1-6H2
InChIKeyYEMPQFJFKKYOLT-UHFFFAOYSA-N
MW442.24 g/mol
LogP5.55
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate (PubChem CID 557921) has the molecular formula C14H14F12O2 and a molecular weight of 442.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate
PubChem CID557921
Molecular FormulaC14H14F12O2
Molecular Weight442.24 g/mol
Exact Mass442.08
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1CCCCC1
InChIInChI=1S/C14H14F12O2/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)6-28-8(27)7-4-2-1-3-5-7/h7,9H,1-6H2
InChIKeyYEMPQFJFKKYOLT-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.24
LogP ≤ 55.55
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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate (CID 557921) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1CCCCC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate?
The InChIKey is YEMPQFJFKKYOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F12O2/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)6-28-8(27)7-4-2-1-3-5-7/h7,9H,1-6H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate has a molecular weight of 442.24 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl cyclohexanecarboxylate is sourced from PubChem (CID 557921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).