1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene

C16F16 — CID 14945428

IUPAC1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene
SMILESFc1c(F)c(F)c(/C(=C(/c2c(F)c(F)c(F)c(F)c2F)C(F)(F)F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C16F16/c17-5-1(6(18)10(22)13(25)9(5)21)3(15(27,28)29)4(16(30,31)32)2-7(19)11(23)14(26)12(24)8(2)20/b4-3+
InChIKeyGYKMNBYFFVXLSK-ONEGZZNKSA-N
MW496.14 g/mol
LogP7.11
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene

1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene (PubChem CID 14945428) has the molecular formula C16F16 and a molecular weight of 496.14 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene
PubChem CID14945428
Molecular FormulaC16F16
Molecular Weight496.14 g/mol
Exact Mass495.97
IUPAC Name1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene
SMILESFc1c(F)c(F)c(/C(=C(/c2c(F)c(F)c(F)c(F)c2F)C(F)(F)F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C16F16/c17-5-1(6(18)10(22)13(25)9(5)21)3(15(27,28)29)4(16(30,31)32)2-7(19)11(23)14(26)12(24)8(2)20/b4-3+
InChIKeyGYKMNBYFFVXLSK-ONEGZZNKSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.14
LogP ≤ 57.11
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 9906
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CID 67949
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CID 67564
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CID 2776193
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CID 12521067
CID 12521067
CID 15395657
CID 15395657
CID 2775989
CID 2775989
CID 2776390
CID 2776390
CID 356556
CID 356556
CID 136466
CID 136466
CID 13696436
CID 13696436
CID 71441727
CID 71441727

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene (CID 14945428) is 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene is Fc1c(F)c(F)c(/C(=C(/c2c(F)c(F)c(F)c(F)c2F)C(F)(F)F)C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene?
The InChIKey is GYKMNBYFFVXLSK-ONEGZZNKSA-N. The full InChI is InChI=1S/C16F16/c17-5-1(6(18)10(22)13(25)9(5)21)3(15(27,28)29)4(16(30,31)32)2-7(19)11(23)14(26)12(24)8(2)20/b4-3+.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene?
1,2,3,4,5-pentafluoro-6-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene has a molecular weight of 496.14 g/mol, XLogP of 7.11, 2 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-[(E)-1,1,1,4,4,4-hexafluoro-3-(2,3,4,5,6-pentafluorophenyl)but-2-en-2-yl]benzene is sourced from PubChem (CID 14945428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).