(3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene

C8H10BrF — CID 170740186

IUPAC(3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene
SMILESC=C/C=C(/Br)C(F)=C(C)C
InChIInChI=1S/C8H10BrF/c1-4-5-7(9)8(10)6(2)3/h4-5H,1H2,2-3H3/b7-5+
InChIKeyQSDUOKDUYSFQPM-FNORWQNLSA-N
MW205.07 g/mol
LogP3.71
Rot. Bonds2

About (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene

(3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene (PubChem CID 170740186) has the molecular formula C8H10BrF and a molecular weight of 205.07 g/mol. Its IUPAC name is (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene
PubChem CID170740186
Molecular FormulaC8H10BrF
Molecular Weight205.07 g/mol
Exact Mass203.99
IUPAC Name(3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene
SMILESC=C/C=C(/Br)C(F)=C(C)C
InChIInChI=1S/C8H10BrF/c1-4-5-7(9)8(10)6(2)3/h4-5H,1H2,2-3H3/b7-5+
InChIKeyQSDUOKDUYSFQPM-FNORWQNLSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 53.71
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)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene (CID 170740186) is (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene is C=C/C=C(/Br)C(F)=C(C)C.
What is the InChIKey of (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene?
The InChIKey is QSDUOKDUYSFQPM-FNORWQNLSA-N. The full InChI is InChI=1S/C8H10BrF/c1-4-5-7(9)8(10)6(2)3/h4-5H,1H2,2-3H3/b7-5+.
What are the key properties of (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene?
(3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene has a molecular weight of 205.07 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 170740186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).