1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one

C6HF11O — CID 12530414

IUPAC1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF11O/c7-3(8,6(15,16)17)2(18)1(4(9,10)11)5(12,13)14/h1H
InChIKeyMQVIUJVDDOWJRO-UHFFFAOYSA-N
MW298.05 g/mol
LogP3.49
Rot. Bonds2

About 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one

1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one (PubChem CID 12530414) has the molecular formula C6HF11O and a molecular weight of 298.05 g/mol. Its IUPAC name is 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one.

Molecular Properties

Compound Name1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one
PubChem CID12530414
Molecular FormulaC6HF11O
Molecular Weight298.05 g/mol
Exact Mass297.99
IUPAC Name1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF11O/c7-3(8,6(15,16)17)2(18)1(4(9,10)11)5(12,13)14/h1H
InChIKeyMQVIUJVDDOWJRO-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.05
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one?
The IUPAC name of 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one (CID 12530414) is 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one.
What is the SMILES notation for 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one?
The canonical SMILES for 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one is O=C(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one?
The InChIKey is MQVIUJVDDOWJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF11O/c7-3(8,6(15,16)17)2(18)1(4(9,10)11)5(12,13)14/h1H.
What are the key properties of 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one?
1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one has a molecular weight of 298.05 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,5,5,5-octafluoro-4-(trifluoromethyl)pentan-3-one is sourced from PubChem (CID 12530414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).