benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

C16H7F17O4 — CID 15938555

IUPACbenzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESO=C(OCc1ccccc1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H7F17O4/c17-9(12(21,22)23,8(34)35-6-7-4-2-1-3-5-7)36-16(32,33)11(20,14(27,28)29)37-15(30,31)10(18,19)13(24,25)26/h1-5H,6H2
InChIKeyDWLOORGSOPGRDQ-UHFFFAOYSA-N
MW586.19 g/mol
LogP6.60
Rot. Bonds9

About benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (PubChem CID 15938555) has the molecular formula C16H7F17O4 and a molecular weight of 586.19 g/mol. Its IUPAC name is benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

Molecular Properties

Compound Namebenzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
PubChem CID15938555
Molecular FormulaC16H7F17O4
Molecular Weight586.19 g/mol
Exact Mass586.01
IUPAC Namebenzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESO=C(OCc1ccccc1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H7F17O4/c17-9(12(21,22)23,8(34)35-6-7-4-2-1-3-5-7)36-16(32,33)11(20,14(27,28)29)37-15(30,31)10(18,19)13(24,25)26/h1-5H,6H2
InChIKeyDWLOORGSOPGRDQ-UHFFFAOYSA-N
XLogP6.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.19
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate 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 benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The IUPAC name of benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (CID 15938555) is benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.
What is the SMILES notation for benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The canonical SMILES for benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is O=C(OCc1ccccc1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The InChIKey is DWLOORGSOPGRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F17O4/c17-9(12(21,22)23,8(34)35-6-7-4-2-1-3-5-7)36-16(32,33)11(20,14(27,28)29)37-15(30,31)10(18,19)13(24,25)26/h1-5H,6H2.
What are the key properties of benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate has a molecular weight of 586.19 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is sourced from PubChem (CID 15938555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).