4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate

C8H9F7O2 — CID 131847337

IUPAC4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate
SMILESCC(=O)OC(C)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-4(17-5(2)16)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKeyBZUFDAKEQILHDE-UHFFFAOYSA-N
MW270.14 g/mol
LogP3.16
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate

4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate (PubChem CID 131847337) has the molecular formula C8H9F7O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate
PubChem CID131847337
Molecular FormulaC8H9F7O2
Molecular Weight270.14 g/mol
Exact Mass270.05
IUPAC Name4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate
SMILESCC(=O)OC(C)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-4(17-5(2)16)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKeyBZUFDAKEQILHDE-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate?
The IUPAC name of 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate (CID 131847337) is 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate is CC(=O)OC(C)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate?
The InChIKey is BZUFDAKEQILHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O2/c1-4(17-5(2)16)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate?
4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate has a molecular weight of 270.14 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate is sourced from PubChem (CID 131847337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).