(3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene

C9H14BrF — CID 144829115

IUPAC(3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene
SMILESC=C/C=C(\C)C(F)CCCBr
InChIInChI=1S/C9H14BrF/c1-3-5-8(2)9(11)6-4-7-10/h3,5,9H,1,4,6-7H2,2H3/b8-5+
InChIKeyZVNGTKGGIIRMRM-VMPITWQZSA-N
MW221.11 g/mol
LogP3.63
Rot. Bonds5

About (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene

(3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene (PubChem CID 144829115) has the molecular formula C9H14BrF and a molecular weight of 221.11 g/mol. Its IUPAC name is (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene.

Molecular Properties

Compound Name(3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene
PubChem CID144829115
Molecular FormulaC9H14BrF
Molecular Weight221.11 g/mol
Exact Mass220.03
IUPAC Name(3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene
SMILESC=C/C=C(\C)C(F)CCCBr
InChIInChI=1S/C9H14BrF/c1-3-5-8(2)9(11)6-4-7-10/h3,5,9H,1,4,6-7H2,2H3/b8-5+
InChIKeyZVNGTKGGIIRMRM-VMPITWQZSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene?
The IUPAC name of (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene (CID 144829115) is (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene.
What is the SMILES notation for (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene?
The canonical SMILES for (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene is C=C/C=C(\C)C(F)CCCBr.
What is the InChIKey of (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene?
The InChIKey is ZVNGTKGGIIRMRM-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14BrF/c1-3-5-8(2)9(11)6-4-7-10/h3,5,9H,1,4,6-7H2,2H3/b8-5+.
What are the key properties of (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene?
(3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene has a molecular weight of 221.11 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-8-bromo-5-fluoro-4-methylocta-1,3-diene is sourced from PubChem (CID 144829115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).