(4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene

C7H2BrF9 — CID 87309178

IUPAC(4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene
SMILESFC(F)(F)/C=C(/Br)C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H2BrF9/c8-3(2-5(9,10)11)1-4(6(12,13)14)7(15,16)17/h1-2H/b3-2+
InChIKeyOSKFEUDCYCHEOP-NSCUHMNNSA-N
MW336.98 g/mol
LogP4.88
Rot. Bonds1

About (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene

(4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene (PubChem CID 87309178) has the molecular formula C7H2BrF9 and a molecular weight of 336.98 g/mol. Its IUPAC name is (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene.

Molecular Properties

Compound Name(4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene
PubChem CID87309178
Molecular FormulaC7H2BrF9
Molecular Weight336.98 g/mol
Exact Mass335.92
IUPAC Name(4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene
SMILESFC(F)(F)/C=C(/Br)C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H2BrF9/c8-3(2-5(9,10)11)1-4(6(12,13)14)7(15,16)17/h1-2H/b3-2+
InChIKeyOSKFEUDCYCHEOP-NSCUHMNNSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.98
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene?
The IUPAC name of (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene (CID 87309178) is (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene.
What is the SMILES notation for (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene?
The canonical SMILES for (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene is FC(F)(F)/C=C(/Br)C=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene?
The InChIKey is OSKFEUDCYCHEOP-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H2BrF9/c8-3(2-5(9,10)11)1-4(6(12,13)14)7(15,16)17/h1-2H/b3-2+.
What are the key properties of (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene?
(4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene has a molecular weight of 336.98 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene is sourced from PubChem (CID 87309178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).