3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate

C12H18F4O2 — CID 58568388

IUPAC3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
SMILESCC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1
InChIInChI=1S/C12H18F4O2/c1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyOJJVZJZUKUWBNO-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.79
Rot. Bonds5

About 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate

3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate (PubChem CID 58568388) has the molecular formula C12H18F4O2 and a molecular weight of 270.27 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate.

Molecular Properties

Compound Name3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
PubChem CID58568388
Molecular FormulaC12H18F4O2
Molecular Weight270.27 g/mol
Exact Mass270.12
IUPAC Name3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
SMILESCC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1
InChIInChI=1S/C12H18F4O2/c1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyOJJVZJZUKUWBNO-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.79
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 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?
The IUPAC name of 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate (CID 58568388) is 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate.
What is the SMILES notation for 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?
The canonical SMILES for 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate is CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.
What is the InChIKey of 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?
The InChIKey is OJJVZJZUKUWBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O2/c1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9/h9H,2-8H2,1H3.
What are the key properties of 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?
3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate has a molecular weight of 270.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate is sourced from PubChem (CID 58568388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).