benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C13H7F11O3 — CID 15038810

IUPACbenzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESO=C(OCc1ccccc1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H7F11O3/c14-9(11(17,18)19,8(25)26-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2
InChIKeyLEVIEIRQHLCBDF-UHFFFAOYSA-N
MW420.17 g/mol
LogP4.76
Rot. Bonds6

About benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 15038810) has the molecular formula C13H7F11O3 and a molecular weight of 420.17 g/mol. Its IUPAC name is benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

Compound Namebenzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID15038810
Molecular FormulaC13H7F11O3
Molecular Weight420.17 g/mol
Exact Mass420.02
IUPAC Namebenzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESO=C(OCc1ccccc1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H7F11O3/c14-9(11(17,18)19,8(25)26-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2
InChIKeyLEVIEIRQHLCBDF-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The IUPAC name of benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 15038810) is benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.
What is the SMILES notation for benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The canonical SMILES for benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is O=C(OCc1ccccc1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is LEVIEIRQHLCBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F11O3/c14-9(11(17,18)19,8(25)26-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2.
What are the key properties of benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 420.17 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 15038810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).