(3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene

C8H8BrF3 — CID 88918352

IUPAC(3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C(/C)Br)C(F)(F)F
InChIInChI=1S/C8H8BrF3/c1-3-4-7(5-6(2)9)8(10,11)12/h3-5H,1H2,2H3/b6-5+,7-4+
InChIKeyISPGPVDGXDUWDC-HVUXDCMCSA-N
MW241.05 g/mol
LogP3.96
Rot. Bonds2

About (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene

(3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene (PubChem CID 88918352) has the molecular formula C8H8BrF3 and a molecular weight of 241.05 g/mol. Its IUPAC name is (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene
PubChem CID88918352
Molecular FormulaC8H8BrF3
Molecular Weight241.05 g/mol
Exact Mass239.98
IUPAC Name(3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C(/C)Br)C(F)(F)F
InChIInChI=1S/C8H8BrF3/c1-3-4-7(5-6(2)9)8(10,11)12/h3-5H,1H2,2H3/b6-5+,7-4+
InChIKeyISPGPVDGXDUWDC-HVUXDCMCSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.05
LogP ≤ 53.96
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 (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene (CID 88918352) is (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene is C=C/C=C(\C=C(/C)Br)C(F)(F)F.
What is the InChIKey of (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene?
The InChIKey is ISPGPVDGXDUWDC-HVUXDCMCSA-N. The full InChI is InChI=1S/C8H8BrF3/c1-3-4-7(5-6(2)9)8(10,11)12/h3-5H,1H2,2H3/b6-5+,7-4+.
What are the key properties of (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene?
(3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene has a molecular weight of 241.05 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene is sourced from PubChem (CID 88918352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).