1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane

C12H9F13O3 — CID 89441103

IUPAC1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane
SMILESC=CCOCC(F)(OC(F)(F)C(F)(OC(F)(F)C(=C)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F13O3/c1-3-4-26-5-7(14,10(18,19)20)27-12(24,25)9(17,11(21,22)23)28-8(15,16)6(2)13/h3H,1-2,4-5H2
InChIKeyWMYSAKIBJZZKBY-UHFFFAOYSA-N
MW448.18 g/mol
LogP5.35
Rot. Bonds10

About 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane

1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane (PubChem CID 89441103) has the molecular formula C12H9F13O3 and a molecular weight of 448.18 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane
PubChem CID89441103
Molecular FormulaC12H9F13O3
Molecular Weight448.18 g/mol
Exact Mass448.03
IUPAC Name1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane
SMILESC=CCOCC(F)(OC(F)(F)C(F)(OC(F)(F)C(=C)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F13O3/c1-3-4-26-5-7(14,10(18,19)20)27-12(24,25)9(17,11(21,22)23)28-8(15,16)6(2)13/h3H,1-2,4-5H2
InChIKeyWMYSAKIBJZZKBY-UHFFFAOYSA-N
XLogP5.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.18
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane 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 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane?
The IUPAC name of 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane (CID 89441103) is 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane?
The canonical SMILES for 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane is C=CCOCC(F)(OC(F)(F)C(F)(OC(F)(F)C(=C)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane?
The InChIKey is WMYSAKIBJZZKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13O3/c1-3-4-26-5-7(14,10(18,19)20)27-12(24,25)9(17,11(21,22)23)28-8(15,16)6(2)13/h3H,1-2,4-5H2.
What are the key properties of 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane?
1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane has a molecular weight of 448.18 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoro-3-(1,1,1,2-tetrafluoro-3-prop-2-enoxypropan-2-yl)oxy-2-(1,1,2-trifluoroprop-2-enoxy)propane is sourced from PubChem (CID 89441103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).