4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione

C16H9F7O2 — CID 86004327

IUPAC4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C16H9F7O2/c17-14(18,15(19,20)16(21,22)23)13(25)8-12(24)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKeyZTQDJPADJMYCGV-UHFFFAOYSA-N
MW366.23 g/mol
LogP4.81
Rot. Bonds5

About 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione

4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione (PubChem CID 86004327) has the molecular formula C16H9F7O2 and a molecular weight of 366.23 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione
PubChem CID86004327
Molecular FormulaC16H9F7O2
Molecular Weight366.23 g/mol
Exact Mass366.05
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C16H9F7O2/c17-14(18,15(19,20)16(21,22)23)13(25)8-12(24)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKeyZTQDJPADJMYCGV-UHFFFAOYSA-N
XLogP4.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 54.81
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-(3-methylphenyl)hexane-1,3-dione
CID 59099384
CID 87197273
CID 87197273
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1-(9H-carbazol-2-yl)-4,4,5,5,5-pentafluoropentane-1,3-dione
CID 91160960
1-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 154014777
naphthalene-2-carboxylic acid
CID 175967775
2-bromo-2,2-difluoro-1-naphthalen-2-ylethanone
CID 56655281
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601
1-(4-diphenylphosphanylphenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
CID 132521363
dinaphthalen-2-ylmethanone
CID 10945915
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione (CID 86004327) is 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione is O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione?
The InChIKey is ZTQDJPADJMYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7O2/c17-14(18,15(19,20)16(21,22)23)13(25)8-12(24)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione?
4,4,5,5,6,6,6-heptafluoro-1-naphthalen-2-ylhexane-1,3-dione has a molecular weight of 366.23 g/mol, XLogP of 4.81, 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-naphthalen-2-ylhexane-1,3-dione is sourced from PubChem (CID 86004327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).