2,2,3,3,4,4,4-heptafluorobutyl butanoate

C8H9F7O2 — CID 75360841

IUPAC2,2,3,3,4,4,4-heptafluorobutyl butanoate
SMILESCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-2-3-5(16)17-4-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3
InChIKeyKEIKDEUYHLTTNF-UHFFFAOYSA-N
MW270.14 g/mol
LogP3.16
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluorobutyl butanoate

2,2,3,3,4,4,4-heptafluorobutyl butanoate (PubChem CID 75360841) has the molecular formula C8H9F7O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl butanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl butanoate
PubChem CID75360841
Molecular FormulaC8H9F7O2
Molecular Weight270.14 g/mol
Exact Mass270.05
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl butanoate
SMILESCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-2-3-5(16)17-4-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3
InChIKeyKEIKDEUYHLTTNF-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 53.16
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 butanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl butanoate (CID 75360841) is 2,2,3,3,4,4,4-heptafluorobutyl butanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl butanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl butanoate is CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl butanoate?
The InChIKey is KEIKDEUYHLTTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O2/c1-2-3-5(16)17-4-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl butanoate?
2,2,3,3,4,4,4-heptafluorobutyl butanoate has a molecular weight of 270.14 g/mol, XLogP of 3.16, 5 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 butanoate is sourced from PubChem (CID 75360841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).