4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene

C12H10F12O — CID 91268477

IUPAC4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene
SMILESCC(C=COC=CC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F12O/c1-7(9(13,14)15,10(16,17)18)3-5-25-6-4-8(2,11(19,20)21)12(22,23)24/h3-6H,1-2H3
InChIKeyJPOXFTJWTVQFJK-UHFFFAOYSA-N
MW398.19 g/mol
LogP6.29
Rot. Bonds4

About 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene

4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene (PubChem CID 91268477) has the molecular formula C12H10F12O and a molecular weight of 398.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene
PubChem CID91268477
Molecular FormulaC12H10F12O
Molecular Weight398.19 g/mol
Exact Mass398.05
IUPAC Name4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene
SMILESCC(C=COC=CC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F12O/c1-7(9(13,14)15,10(16,17)18)3-5-25-6-4-8(2,11(19,20)21)12(22,23)24/h3-6H,1-2H3
InChIKeyJPOXFTJWTVQFJK-UHFFFAOYSA-N
XLogP6.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.19
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene?
The IUPAC name of 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene (CID 91268477) is 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene is CC(C=COC=CC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene?
The InChIKey is JPOXFTJWTVQFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F12O/c1-7(9(13,14)15,10(16,17)18)3-5-25-6-4-8(2,11(19,20)21)12(22,23)24/h3-6H,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene?
4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene has a molecular weight of 398.19 g/mol, XLogP of 6.29, 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-methyl-3-(trifluoromethyl)-1-[4,4,4-trifluoro-3-methyl-3-(trifluoromethyl)but-1-enoxy]but-1-ene is sourced from PubChem (CID 91268477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).