4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one

C8H4F12O — CID 175536602

IUPAC4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one
SMILESCC(=O)C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F12O/c1-2(21)3(5(10,11)8(18,19)20)4(9,6(12,13)14)7(15,16)17/h3H,1H3
InChIKeyMXQBCJNAIOGZPZ-UHFFFAOYSA-N
MW344.10 g/mol
LogP4.22
Rot. Bonds3

About 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one

4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one (PubChem CID 175536602) has the molecular formula C8H4F12O and a molecular weight of 344.10 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one
PubChem CID175536602
Molecular FormulaC8H4F12O
Molecular Weight344.10 g/mol
Exact Mass344.01
IUPAC Name4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one
SMILESCC(=O)C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F12O/c1-2(21)3(5(10,11)8(18,19)20)4(9,6(12,13)14)7(15,16)17/h3H,1H3
InChIKeyMXQBCJNAIOGZPZ-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 54.22
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 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one?
The IUPAC name of 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one (CID 175536602) is 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one?
The canonical SMILES for 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one is CC(=O)C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one?
The InChIKey is MXQBCJNAIOGZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F12O/c1-2(21)3(5(10,11)8(18,19)20)4(9,6(12,13)14)7(15,16)17/h3H,1H3.
What are the key properties of 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one?
4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one has a molecular weight of 344.10 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one is sourced from PubChem (CID 175536602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).