4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene

C6H3F9 — CID 2782629

IUPAC4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene
SMILESC=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F9/c1-2-3(4(7,8)9,5(10,11)12)6(13,14)15/h2H,1H2
InChIKeyOMHQNXCLPDUMDM-UHFFFAOYSA-N
MW246.07 g/mol
LogP3.85
Rot. Bonds1

About 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene

4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene (PubChem CID 2782629) has the molecular formula C6H3F9 and a molecular weight of 246.07 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene
PubChem CID2782629
Molecular FormulaC6H3F9
Molecular Weight246.07 g/mol
Exact Mass246.01
IUPAC Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene
SMILESC=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F9/c1-2-3(4(7,8)9,5(10,11)12)6(13,14)15/h2H,1H2
InChIKeyOMHQNXCLPDUMDM-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene 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 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene?
The IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene (CID 2782629) is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene.
What is the SMILES notation for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene?
The canonical SMILES for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene is C=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene?
The InChIKey is OMHQNXCLPDUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F9/c1-2-3(4(7,8)9,5(10,11)12)6(13,14)15/h2H,1H2.
What are the key properties of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene?
4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene has a molecular weight of 246.07 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene is sourced from PubChem (CID 2782629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).