1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione

C17H6F10O2 — CID 12687568

IUPAC1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione
SMILESO=C(CCCC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H6F10O2/c18-8-6(9(19)13(23)16(26)12(8)22)4(28)2-1-3-5(29)7-10(20)14(24)17(27)15(25)11(7)21/h1-3H2
InChIKeyMODFOQUPMPODKT-UHFFFAOYSA-N
MW432.21 g/mol
LogP5.31
Rot. Bonds6

About 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione

1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione (PubChem CID 12687568) has the molecular formula C17H6F10O2 and a molecular weight of 432.21 g/mol. Its IUPAC name is 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione
PubChem CID12687568
Molecular FormulaC17H6F10O2
Molecular Weight432.21 g/mol
Exact Mass432.02
IUPAC Name1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione
SMILESO=C(CCCC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H6F10O2/c18-8-6(9(19)13(23)16(26)12(8)22)4(28)2-1-3-5(29)7-10(20)14(24)17(27)15(25)11(7)21/h1-3H2
InChIKeyMODFOQUPMPODKT-UHFFFAOYSA-N
XLogP5.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.21
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one
CID 146007732
1,3-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-dione;copper
CID 159338327
1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 23263422
2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 89355584
3-cyclopentyl-1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 146007743
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 23547508
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one
CID 21138799
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one
CID 114963755
N,N-dichloro-2,3,4,5,6-pentafluorobenzamide
CID 12568720
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione?
The IUPAC name of 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione (CID 12687568) is 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione.
What is the SMILES notation for 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione?
The canonical SMILES for 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione is O=C(CCCC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione?
The InChIKey is MODFOQUPMPODKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F10O2/c18-8-6(9(19)13(23)16(26)12(8)22)4(28)2-1-3-5(29)7-10(20)14(24)17(27)15(25)11(7)21/h1-3H2.
What are the key properties of 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione?
1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione has a molecular weight of 432.21 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione is sourced from PubChem (CID 12687568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).