4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene

C7H5F9O — CID 22966659

IUPAC4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene
SMILESC=CC(OC(F)(F)CF)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F9O/c1-2-4(6(11,12)13,7(14,15)16)17-5(9,10)3-8/h2H,1,3H2
InChIKeyMXZFQEFFNZQPPS-UHFFFAOYSA-N
MW276.10 g/mol
LogP3.61
Rot. Bonds4

About 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene

4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene (PubChem CID 22966659) has the molecular formula C7H5F9O and a molecular weight of 276.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene
PubChem CID22966659
Molecular FormulaC7H5F9O
Molecular Weight276.10 g/mol
Exact Mass276.02
IUPAC Name4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene
SMILESC=CC(OC(F)(F)CF)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F9O/c1-2-4(6(11,12)13,7(14,15)16)17-5(9,10)3-8/h2H,1,3H2
InChIKeyMXZFQEFFNZQPPS-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(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-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene?
The IUPAC name of 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene (CID 22966659) is 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene?
The canonical SMILES for 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene is C=CC(OC(F)(F)CF)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene?
The InChIKey is MXZFQEFFNZQPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O/c1-2-4(6(11,12)13,7(14,15)16)17-5(9,10)3-8/h2H,1,3H2.
What are the key properties of 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene?
4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene has a molecular weight of 276.10 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,1,2-trifluoroethoxy)-3-(trifluoromethyl)but-1-ene is sourced from PubChem (CID 22966659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).