bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate

C9H8F6O3 — CID 90256501

IUPACbis[(E)-4,4,4-trifluorobut-2-enyl] carbonate
SMILESO=C(OC/C=C/C(F)(F)F)OC/C=C/C(F)(F)F
InChIInChI=1S/C9H8F6O3/c10-8(11,12)3-1-5-17-7(16)18-6-2-4-9(13,14)15/h1-4H,5-6H2/b3-1+,4-2+
InChIKeyNOWDCKYCTQCJHK-ZPUQHVIOSA-N
MW278.15 g/mol
LogP3.38
Rot. Bonds4

About bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate

bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate (PubChem CID 90256501) has the molecular formula C9H8F6O3 and a molecular weight of 278.15 g/mol. Its IUPAC name is bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate.

Molecular Properties

Compound Namebis[(E)-4,4,4-trifluorobut-2-enyl] carbonate
PubChem CID90256501
Molecular FormulaC9H8F6O3
Molecular Weight278.15 g/mol
Exact Mass278.04
IUPAC Namebis[(E)-4,4,4-trifluorobut-2-enyl] carbonate
SMILESO=C(OC/C=C/C(F)(F)F)OC/C=C/C(F)(F)F
InChIInChI=1S/C9H8F6O3/c10-8(11,12)3-1-5-17-7(16)18-6-2-4-9(13,14)15/h1-4H,5-6H2/b3-1+,4-2+
InChIKeyNOWDCKYCTQCJHK-ZPUQHVIOSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate?
The IUPAC name of bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate (CID 90256501) is bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate.
What is the SMILES notation for bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate?
The canonical SMILES for bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate is O=C(OC/C=C/C(F)(F)F)OC/C=C/C(F)(F)F.
What is the InChIKey of bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate?
The InChIKey is NOWDCKYCTQCJHK-ZPUQHVIOSA-N. The full InChI is InChI=1S/C9H8F6O3/c10-8(11,12)3-1-5-17-7(16)18-6-2-4-9(13,14)15/h1-4H,5-6H2/b3-1+,4-2+.
What are the key properties of bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate?
bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate has a molecular weight of 278.15 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-4,4,4-trifluorobut-2-enyl] carbonate is sourced from PubChem (CID 90256501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).