[(E)-but-2-enyl] 2,2,2-trifluoroacetate

C6H7F3O2 — CID 11829824

IUPAC[(E)-but-2-enyl] 2,2,2-trifluoroacetate
SMILESC/C=C/COC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-3H,4H2,1H3/b3-2+
InChIKeyXBSBZMNVXMVAHP-NSCUHMNNSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds2

About [(E)-but-2-enyl] 2,2,2-trifluoroacetate

[(E)-but-2-enyl] 2,2,2-trifluoroacetate (PubChem CID 11829824) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2,2,2-trifluoroacetate
PubChem CID11829824
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name[(E)-but-2-enyl] 2,2,2-trifluoroacetate
SMILESC/C=C/COC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-3H,4H2,1H3/b3-2+
InChIKeyXBSBZMNVXMVAHP-NSCUHMNNSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(E)-but-2-enyl] 2,2,2-trifluoroacetate (CID 11829824) is [(E)-but-2-enyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E)-but-2-enyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E)-but-2-enyl] 2,2,2-trifluoroacetate is C/C=C/COC(=O)C(F)(F)F.
What is the InChIKey of [(E)-but-2-enyl] 2,2,2-trifluoroacetate?
The InChIKey is XBSBZMNVXMVAHP-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-3H,4H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 2,2,2-trifluoroacetate?
[(E)-but-2-enyl] 2,2,2-trifluoroacetate has a molecular weight of 168.11 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 11829824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).