5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate

C15H24F4O2 — CID 58568377

IUPAC5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)CC1CCCCC1
InChIInChI=1S/C15H24F4O2/c1-14(16,17)15(18,19)9-5-6-10-21-13(20)11-12-7-3-2-4-8-12/h12H,2-11H2,1H3
InChIKeyFTFBQFRJGFSUMD-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.96
Rot. Bonds8

About 5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate

5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate (PubChem CID 58568377) has the molecular formula C15H24F4O2 and a molecular weight of 312.35 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate.

Molecular Properties

Compound Name5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate
PubChem CID58568377
Molecular FormulaC15H24F4O2
Molecular Weight312.35 g/mol
Exact Mass312.17
IUPAC Name5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)CC1CCCCC1
InChIInChI=1S/C15H24F4O2/c1-14(16,17)15(18,19)9-5-6-10-21-13(20)11-12-7-3-2-4-8-12/h12H,2-11H2,1H3
InChIKeyFTFBQFRJGFSUMD-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.96
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 2-cyclohexylacetate?
The IUPAC name of 5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate (CID 58568377) is 5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate.
What is the SMILES notation for 5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate?
The canonical SMILES for 5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate is CC(F)(F)C(F)(F)CCCCOC(=O)CC1CCCCC1.
What is the InChIKey of 5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate?
The InChIKey is FTFBQFRJGFSUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F4O2/c1-14(16,17)15(18,19)9-5-6-10-21-13(20)11-12-7-3-2-4-8-12/h12H,2-11H2,1H3.
What are the key properties of 5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate?
5,5,6,6-tetrafluoroheptyl 2-cyclohexylacetate has a molecular weight of 312.35 g/mol, XLogP of 4.96, 8 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 2-cyclohexylacetate is sourced from PubChem (CID 58568377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).