1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione

C12H7F6NO2 — CID 86616586

IUPAC1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12H7F6NO2/c13-10(14)8(20)19(6-7-4-2-1-3-5-7)9(21)11(15,16)12(10,17)18/h1-5H,6H2
InChIKeyGKXZFOIJAAIPNF-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.46
Rot. Bonds2

About 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione

1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione (PubChem CID 86616586) has the molecular formula C12H7F6NO2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione
PubChem CID86616586
Molecular FormulaC12H7F6NO2
Molecular Weight311.18 g/mol
Exact Mass311.04
IUPAC Name1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12H7F6NO2/c13-10(14)8(20)19(6-7-4-2-1-3-5-7)9(21)11(15,16)12(10,17)18/h1-5H,6H2
InChIKeyGKXZFOIJAAIPNF-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
3-benzyl-5,5-diethylimidazolidine-2,4-dione
CID 7181081
3-benzyl-5,5-diphenyl-1,3-oxazolidine-2,4-dione
CID 10904013
1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one
CID 102098870
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7170894
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(5S)-3-benzyl-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51463779

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione?
The IUPAC name of 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione (CID 86616586) is 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione.
What is the SMILES notation for 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione?
The canonical SMILES for 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione is O=C1N(Cc2ccccc2)C(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione?
The InChIKey is GKXZFOIJAAIPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6NO2/c13-10(14)8(20)19(6-7-4-2-1-3-5-7)9(21)11(15,16)12(10,17)18/h1-5H,6H2.
What are the key properties of 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione?
1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione has a molecular weight of 311.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione is sourced from PubChem (CID 86616586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).