2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate

C12H14F8O2 — CID 19776040

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1CCCCC1
InChIInChI=1S/C12H14F8O2/c13-9(14)11(17,18)12(19,20)10(15,16)6-22-8(21)7-4-2-1-3-5-7/h7,9H,1-6H2
InChIKeyRXDNUAJMLDMDNI-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.28
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate

2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate (PubChem CID 19776040) has the molecular formula C12H14F8O2 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate
PubChem CID19776040
Molecular FormulaC12H14F8O2
Molecular Weight342.23 g/mol
Exact Mass342.09
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1CCCCC1
InChIInChI=1S/C12H14F8O2/c13-9(14)11(17,18)12(19,20)10(15,16)6-22-8(21)7-4-2-1-3-5-7/h7,9H,1-6H2
InChIKeyRXDNUAJMLDMDNI-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.28
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-octafluoropentyl cyclohexanecarboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate (CID 19776040) is 2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate is O=C(OCC(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-octafluoropentyl cyclohexanecarboxylate?
The InChIKey is RXDNUAJMLDMDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F8O2/c13-9(14)11(17,18)12(19,20)10(15,16)6-22-8(21)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-octafluoropentyl cyclohexanecarboxylate?
2,2,3,3,4,4,5,5-octafluoropentyl cyclohexanecarboxylate has a molecular weight of 342.23 g/mol, XLogP of 4.28, 6 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-octafluoropentyl cyclohexanecarboxylate is sourced from PubChem (CID 19776040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).