1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene

C18H12F10 — CID 58383937

IUPAC1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene
SMILESCCC(CC(C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F10/c1-3-6(8-11(21)15(25)18(28)16(26)12(8)22)4-5(2)7-9(19)13(23)17(27)14(24)10(7)20/h5-6H,3-4H2,1-2H3
InChIKeyDVXIGRPKKJJZMG-UHFFFAOYSA-N
MW418.27 g/mol
LogP6.76
Rot. Bonds5

About 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene

1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene (PubChem CID 58383937) has the molecular formula C18H12F10 and a molecular weight of 418.27 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene
PubChem CID58383937
Molecular FormulaC18H12F10
Molecular Weight418.27 g/mol
Exact Mass418.08
IUPAC Name1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene
SMILESCCC(CC(C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F10/c1-3-6(8-11(21)15(25)18(28)16(26)12(8)22)4-5(2)7-9(19)13(23)17(27)14(24)10(7)20/h5-6H,3-4H2,1-2H3
InChIKeyDVXIGRPKKJJZMG-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.27
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene (CID 58383937) is 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene is CCC(CC(C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene?
The InChIKey is DVXIGRPKKJJZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F10/c1-3-6(8-11(21)15(25)18(28)16(26)12(8)22)4-5(2)7-9(19)13(23)17(27)14(24)10(7)20/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene?
1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene has a molecular weight of 418.27 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene is sourced from PubChem (CID 58383937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).