[(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene

C11H11F3O — CID 10910927

IUPAC[(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene
SMILESFC(F)(F)/C=C/COCc1ccccc1
InChIInChI=1S/C11H11F3O/c12-11(13,14)7-4-8-15-9-10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+
InChIKeyLISBATGHZDMSIS-QPJJXVBHSA-N
MW216.20 g/mol
LogP3.32
Rot. Bonds4

About [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene

[(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene (PubChem CID 10910927) has the molecular formula C11H11F3O and a molecular weight of 216.20 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene
PubChem CID10910927
Molecular FormulaC11H11F3O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name[(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene
SMILESFC(F)(F)/C=C/COCc1ccccc1
InChIInChI=1S/C11H11F3O/c12-11(13,14)7-4-8-15-9-10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+
InChIKeyLISBATGHZDMSIS-QPJJXVBHSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene?
The IUPAC name of [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene (CID 10910927) is [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene?
The canonical SMILES for [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene is FC(F)(F)/C=C/COCc1ccccc1.
What is the InChIKey of [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene?
The InChIKey is LISBATGHZDMSIS-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H11F3O/c12-11(13,14)7-4-8-15-9-10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+.
What are the key properties of [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene?
[(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene has a molecular weight of 216.20 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trifluorobut-2-enoxy]methylbenzene is sourced from PubChem (CID 10910927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).