1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene

C12H3F15O3 — CID 50742090

IUPAC1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene
SMILESFC(F)(F)C(F)(F)Oc1cc(OC(F)(F)C(F)(F)F)cc(OC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H3F15O3/c13-7(14,15)10(22,23)28-4-1-5(29-11(24,25)8(16,17)18)3-6(2-4)30-12(26,27)9(19,20)21/h1-3H
InChIKeyQQITYGDYPFZPRU-UHFFFAOYSA-N
MW480.12 g/mol
LogP6.29
Rot. Bonds6

About 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene

1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene (PubChem CID 50742090) has the molecular formula C12H3F15O3 and a molecular weight of 480.12 g/mol. Its IUPAC name is 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene.

Molecular Properties

Compound Name1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene
PubChem CID50742090
Molecular FormulaC12H3F15O3
Molecular Weight480.12 g/mol
Exact Mass479.98
IUPAC Name1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene
SMILESFC(F)(F)C(F)(F)Oc1cc(OC(F)(F)C(F)(F)F)cc(OC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H3F15O3/c13-7(14,15)10(22,23)28-4-1-5(29-11(24,25)8(16,17)18)3-6(2-4)30-12(26,27)9(19,20)21/h1-3H
InChIKeyQQITYGDYPFZPRU-UHFFFAOYSA-N
XLogP6.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.12
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene 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 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene?
The IUPAC name of 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene (CID 50742090) is 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene.
What is the SMILES notation for 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene?
The canonical SMILES for 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene is FC(F)(F)C(F)(F)Oc1cc(OC(F)(F)C(F)(F)F)cc(OC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene?
The InChIKey is QQITYGDYPFZPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F15O3/c13-7(14,15)10(22,23)28-4-1-5(29-11(24,25)8(16,17)18)3-6(2-4)30-12(26,27)9(19,20)21/h1-3H.
What are the key properties of 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene?
1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene has a molecular weight of 480.12 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene is sourced from PubChem (CID 50742090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).