[(E)-4,4,4-trifluorobut-1-enyl] acetate

C6H7F3O2 — CID 87908862

IUPAC[(E)-4,4,4-trifluorobut-1-enyl] acetate
SMILESCC(=O)O/C=C/CC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-5(10)11-4-2-3-6(7,8)9/h2,4H,3H2,1H3/b4-2+
InChIKeyHIFUSLDGVWKSOA-DUXPYHPUSA-N
MW168.11 g/mol
LogP2.02
Rot. Bonds2

About [(E)-4,4,4-trifluorobut-1-enyl] acetate

[(E)-4,4,4-trifluorobut-1-enyl] acetate (PubChem CID 87908862) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-1-enyl] acetate
PubChem CID87908862
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name[(E)-4,4,4-trifluorobut-1-enyl] acetate
SMILESCC(=O)O/C=C/CC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-5(10)11-4-2-3-6(7,8)9/h2,4H,3H2,1H3/b4-2+
InChIKeyHIFUSLDGVWKSOA-DUXPYHPUSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-trifluorobut-1-enyl] acetate?
The IUPAC name of [(E)-4,4,4-trifluorobut-1-enyl] acetate (CID 87908862) is [(E)-4,4,4-trifluorobut-1-enyl] acetate.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-1-enyl] acetate?
The canonical SMILES for [(E)-4,4,4-trifluorobut-1-enyl] acetate is CC(=O)O/C=C/CC(F)(F)F.
What is the InChIKey of [(E)-4,4,4-trifluorobut-1-enyl] acetate?
The InChIKey is HIFUSLDGVWKSOA-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-5(10)11-4-2-3-6(7,8)9/h2,4H,3H2,1H3/b4-2+.
What are the key properties of [(E)-4,4,4-trifluorobut-1-enyl] acetate?
[(E)-4,4,4-trifluorobut-1-enyl] acetate has a molecular weight of 168.11 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trifluorobut-1-enyl] acetate is sourced from PubChem (CID 87908862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).