4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene

C12H16F6O — CID 90994779

IUPAC4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene
SMILESCC(C)(C=COC=CC(C)(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O/c1-9(2,11(13,14)15)5-7-19-8-6-10(3,4)12(16,17)18/h5-8H,1-4H3
InChIKeyVAGBRXLDVQINBJ-UHFFFAOYSA-N
MW290.25 g/mol
LogP5.21
Rot. Bonds4

About 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene

4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene (PubChem CID 90994779) has the molecular formula C12H16F6O and a molecular weight of 290.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene
PubChem CID90994779
Molecular FormulaC12H16F6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene
SMILESCC(C)(C=COC=CC(C)(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O/c1-9(2,11(13,14)15)5-7-19-8-6-10(3,4)12(16,17)18/h5-8H,1-4H3
InChIKeyVAGBRXLDVQINBJ-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.25
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)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-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene?
The IUPAC name of 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene (CID 90994779) is 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene?
The canonical SMILES for 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene is CC(C)(C=COC=CC(C)(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene?
The InChIKey is VAGBRXLDVQINBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O/c1-9(2,11(13,14)15)5-7-19-8-6-10(3,4)12(16,17)18/h5-8H,1-4H3.
What are the key properties of 4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene?
4,4,4-trifluoro-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene has a molecular weight of 290.25 g/mol, XLogP of 5.21, 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-3,3-dimethyl-1-(4,4,4-trifluoro-3,3-dimethylbut-1-enoxy)but-1-ene is sourced from PubChem (CID 90994779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).