6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane

C12H15F11O2 — CID 98454618

IUPAC6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
SMILESCCCCO[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F11O2/c1-3-4-5-24-7(2)25-6-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyFALRNNRIEOOHTH-ZETCQYMHSA-N
MW400.23 g/mol
LogP5.27
Rot. Bonds10

About 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane

6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane (PubChem CID 98454618) has the molecular formula C12H15F11O2 and a molecular weight of 400.23 g/mol. Its IUPAC name is 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane.

Molecular Properties

Compound Name6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
PubChem CID98454618
Molecular FormulaC12H15F11O2
Molecular Weight400.23 g/mol
Exact Mass400.09
IUPAC Name6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
SMILESCCCCO[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F11O2/c1-3-4-5-24-7(2)25-6-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyFALRNNRIEOOHTH-ZETCQYMHSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.23
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane?
The IUPAC name of 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane (CID 98454618) is 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane.
What is the SMILES notation for 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane?
The canonical SMILES for 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane is CCCCO[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane?
The InChIKey is FALRNNRIEOOHTH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15F11O2/c1-3-4-5-24-7(2)25-6-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane?
6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane has a molecular weight of 400.23 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane is sourced from PubChem (CID 98454618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).