[(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene

C11H11F — CID 12586000

IUPAC[(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene
SMILESC=C(F)/C(C)=C/c1ccccc1
InChIInChI=1S/C11H11F/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,2H2,1H3/b9-8+
InChIKeyCBLMILTVYRTGEG-CMDGGOBGSA-N
MW162.21 g/mol
LogP3.57
Rot. Bonds2

About [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene

[(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene (PubChem CID 12586000) has the molecular formula C11H11F and a molecular weight of 162.21 g/mol. Its IUPAC name is [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name[(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene
PubChem CID12586000
Molecular FormulaC11H11F
Molecular Weight162.21 g/mol
Exact Mass162.08
IUPAC Name[(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene
SMILESC=C(F)/C(C)=C/c1ccccc1
InChIInChI=1S/C11H11F/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,2H2,1H3/b9-8+
InChIKeyCBLMILTVYRTGEG-CMDGGOBGSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 11750295
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Frequently Asked Questions

What is the IUPAC name of [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene?
The IUPAC name of [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene (CID 12586000) is [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene.
What is the SMILES notation for [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene?
The canonical SMILES for [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene is C=C(F)/C(C)=C/c1ccccc1.
What is the InChIKey of [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene?
The InChIKey is CBLMILTVYRTGEG-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H11F/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,2H2,1H3/b9-8+.
What are the key properties of [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene?
[(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene has a molecular weight of 162.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 12586000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).