1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one

C5H3F7O2 — CID 154178612

IUPAC1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one
SMILESCOC(F)(F)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C5H3F7O2/c1-14-5(11,12)3(6,7)2(13)4(8,9)10/h1H3
InChIKeyHJYIWBTWTXRSHW-UHFFFAOYSA-N
MW228.06 g/mol
LogP1.99
Rot. Bonds3

About 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one

1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one (PubChem CID 154178612) has the molecular formula C5H3F7O2 and a molecular weight of 228.06 g/mol. Its IUPAC name is 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one.

Molecular Properties

Compound Name1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one
PubChem CID154178612
Molecular FormulaC5H3F7O2
Molecular Weight228.06 g/mol
Exact Mass228.00
IUPAC Name1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one
SMILESCOC(F)(F)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C5H3F7O2/c1-14-5(11,12)3(6,7)2(13)4(8,9)10/h1H3
InChIKeyHJYIWBTWTXRSHW-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 51.99
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 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one?
The IUPAC name of 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one (CID 154178612) is 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one.
What is the SMILES notation for 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one?
The canonical SMILES for 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one is COC(F)(F)C(F)(F)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one?
The InChIKey is HJYIWBTWTXRSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F7O2/c1-14-5(11,12)3(6,7)2(13)4(8,9)10/h1H3.
What are the key properties of 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one?
1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one has a molecular weight of 228.06 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,4,4-heptafluoro-4-methoxybutan-2-one is sourced from PubChem (CID 154178612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).