2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

C13H6F20O2 — CID 10303542

IUPAC2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C13H6F20O2/c14-5(15,2-1-4(34)35-3-6(16,17)18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)33/h1-3H2
InChIKeyBLEHPPKIGGUMEF-UHFFFAOYSA-N
MW574.15 g/mol
LogP6.88
Rot. Bonds10

About 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (PubChem CID 10303542) has the molecular formula C13H6F20O2 and a molecular weight of 574.15 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
PubChem CID10303542
Molecular FormulaC13H6F20O2
Molecular Weight574.15 g/mol
Exact Mass574.00
IUPAC Name2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C13H6F20O2/c14-5(15,2-1-4(34)35-3-6(16,17)18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)33/h1-3H2
InChIKeyBLEHPPKIGGUMEF-UHFFFAOYSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.15
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
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2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (CID 10303542) is 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The InChIKey is BLEHPPKIGGUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F20O2/c14-5(15,2-1-4(34)35-3-6(16,17)18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)33/h1-3H2.
What are the key properties of 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate has a molecular weight of 574.15 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is sourced from PubChem (CID 10303542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).