2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate

C13H17F7O2 — CID 91692603

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O2/c14-11(15,12(16,17)13(18,19)20)8-22-10(21)7-6-9-4-2-1-3-5-9/h9H,1-8H2
InChIKeyKYNRZQAAOJKLQQ-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.72
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate

2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate (PubChem CID 91692603) has the molecular formula C13H17F7O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate
PubChem CID91692603
Molecular FormulaC13H17F7O2
Molecular Weight338.26 g/mol
Exact Mass338.11
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O2/c14-11(15,12(16,17)13(18,19)20)8-22-10(21)7-6-9-4-2-1-3-5-9/h9H,1-8H2
InChIKeyKYNRZQAAOJKLQQ-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.72
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 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate (CID 91692603) is 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate?
The InChIKey is KYNRZQAAOJKLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F7O2/c14-11(15,12(16,17)13(18,19)20)8-22-10(21)7-6-9-4-2-1-3-5-9/h9H,1-8H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate?
2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate has a molecular weight of 338.26 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 3-cyclohexylpropanoate is sourced from PubChem (CID 91692603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).