1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene

C21H16F8 — CID 132598016

IUPAC1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene
SMILESC=CC(CC/C=C/Cc1ccc(F)cc1)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C21H16F8/c1-2-13(7-5-3-4-6-12-8-10-14(22)11-9-12)15-17(23)19(25)16(21(27,28)29)20(26)18(15)24/h2-4,8-11,13H,1,5-7H2/b4-3+
InChIKeySDYHEXCZDJTIJK-ONEGZZNKSA-N
MW420.34 g/mol
LogP7.25
Rot. Bonds7

About 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene

1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene (PubChem CID 132598016) has the molecular formula C21H16F8 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene
PubChem CID132598016
Molecular FormulaC21H16F8
Molecular Weight420.34 g/mol
Exact Mass420.11
IUPAC Name1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene
SMILESC=CC(CC/C=C/Cc1ccc(F)cc1)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C21H16F8/c1-2-13(7-5-3-4-6-12-8-10-14(22)11-9-12)15-17(23)19(25)16(21(27,28)29)20(26)18(15)24/h2-4,8-11,13H,1,5-7H2/b4-3+
InChIKeySDYHEXCZDJTIJK-ONEGZZNKSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene (CID 132598016) is 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene is C=CC(CC/C=C/Cc1ccc(F)cc1)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene?
The InChIKey is SDYHEXCZDJTIJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H16F8/c1-2-13(7-5-3-4-6-12-8-10-14(22)11-9-12)15-17(23)19(25)16(21(27,28)29)20(26)18(15)24/h2-4,8-11,13H,1,5-7H2/b4-3+.
What are the key properties of 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene?
1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene has a molecular weight of 420.34 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-[(6E)-8-(4-fluorophenyl)octa-1,6-dien-3-yl]-6-(trifluoromethyl)benzene is sourced from PubChem (CID 132598016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).