4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione

C13H9F7O2 — CID 59099384

IUPAC4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione
SMILESCc1cccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H9F7O2/c1-7-3-2-4-8(5-7)9(21)6-10(22)11(14,15)12(16,17)13(18,19)20/h2-5H,6H2,1H3
InChIKeyAEWVMPFFGAMLBN-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.97
Rot. Bonds5

About 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione

4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione (PubChem CID 59099384) has the molecular formula C13H9F7O2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione
PubChem CID59099384
Molecular FormulaC13H9F7O2
Molecular Weight330.20 g/mol
Exact Mass330.05
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione
SMILESCc1cccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H9F7O2/c1-7-3-2-4-8(5-7)9(21)6-10(22)11(14,15)12(16,17)13(18,19)20/h2-5H,6H2,1H3
InChIKeyAEWVMPFFGAMLBN-UHFFFAOYSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione
CID 86004327
2,2,3,3,4,4,4-heptafluoro-N-(3-methylphenyl)butanamide
CID 532100
2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone
CID 14144959
4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one
CID 132577797
1-(3-methylphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60892938
3-methylbenzoic acid
CID 7418
1-(3-methylphenyl)butan-1-one
CID 4304992
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one
CID 167432310
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione (CID 59099384) is 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione is Cc1cccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione?
The InChIKey is AEWVMPFFGAMLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F7O2/c1-7-3-2-4-8(5-7)9(21)6-10(22)11(14,15)12(16,17)13(18,19)20/h2-5H,6H2,1H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione?
4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione has a molecular weight of 330.20 g/mol, XLogP of 3.97, 5 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-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione is sourced from PubChem (CID 59099384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).