(2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene

C9H10BrF3 — CID 88865593

IUPAC(2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene
SMILESCC=C/C=C(\C=C(/C)Br)C(F)(F)F
InChIInChI=1S/C9H10BrF3/c1-3-4-5-8(6-7(2)10)9(11,12)13/h3-6H,1-2H3/b4-3?,7-6+,8-5+
InChIKeyMGYKDYYFECGUJC-SMLVWZADSA-N
MW255.08 g/mol
LogP4.35
Rot. Bonds2

About (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene

(2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene (PubChem CID 88865593) has the molecular formula C9H10BrF3 and a molecular weight of 255.08 g/mol. Its IUPAC name is (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene.

Molecular Properties

Compound Name(2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene
PubChem CID88865593
Molecular FormulaC9H10BrF3
Molecular Weight255.08 g/mol
Exact Mass253.99
IUPAC Name(2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene
SMILESCC=C/C=C(\C=C(/C)Br)C(F)(F)F
InChIInChI=1S/C9H10BrF3/c1-3-4-5-8(6-7(2)10)9(11,12)13/h3-6H,1-2H3/b4-3?,7-6+,8-5+
InChIKeyMGYKDYYFECGUJC-SMLVWZADSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 54.35
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 (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene?
The IUPAC name of (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene (CID 88865593) is (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene.
What is the SMILES notation for (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene?
The canonical SMILES for (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene is CC=C/C=C(\C=C(/C)Br)C(F)(F)F.
What is the InChIKey of (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene?
The InChIKey is MGYKDYYFECGUJC-SMLVWZADSA-N. The full InChI is InChI=1S/C9H10BrF3/c1-3-4-5-8(6-7(2)10)9(11,12)13/h3-6H,1-2H3/b4-3?,7-6+,8-5+.
What are the key properties of (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene?
(2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene has a molecular weight of 255.08 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene is sourced from PubChem (CID 88865593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).