(2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane

C16H28F6O4 — CID 22790882

IUPAC(2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane
SMILESCCCOC(F)(F)[C@](F)(OCCC)[C@](F)(OCCC)C(F)(F)OCCC
InChIInChI=1S/C16H28F6O4/c1-5-9-23-13(17,15(19,20)25-11-7-3)14(18,24-10-6-2)16(21,22)26-12-8-4/h5-12H2,1-4H3/t13-,14+
InChIKeyIXJPAGOHHUJYJR-OKILXGFUSA-N
MW398.38 g/mol
LogP5.21
Rot. Bonds15

About (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane

(2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane (PubChem CID 22790882) has the molecular formula C16H28F6O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane.

Molecular Properties

Compound Name(2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane
PubChem CID22790882
Molecular FormulaC16H28F6O4
Molecular Weight398.38 g/mol
Exact Mass398.19
IUPAC Name(2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane
SMILESCCCOC(F)(F)[C@](F)(OCCC)[C@](F)(OCCC)C(F)(F)OCCC
InChIInChI=1S/C16H28F6O4/c1-5-9-23-13(17,15(19,20)25-11-7-3)14(18,24-10-6-2)16(21,22)26-12-8-4/h5-12H2,1-4H3/t13-,14+
InChIKeyIXJPAGOHHUJYJR-OKILXGFUSA-N
XLogP5.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane?
The IUPAC name of (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane (CID 22790882) is (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane.
What is the SMILES notation for (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane?
The canonical SMILES for (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane is CCCOC(F)(F)[C@](F)(OCCC)[C@](F)(OCCC)C(F)(F)OCCC.
What is the InChIKey of (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane?
The InChIKey is IXJPAGOHHUJYJR-OKILXGFUSA-N. The full InChI is InChI=1S/C16H28F6O4/c1-5-9-23-13(17,15(19,20)25-11-7-3)14(18,24-10-6-2)16(21,22)26-12-8-4/h5-12H2,1-4H3/t13-,14+.
What are the key properties of (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane?
(2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane has a molecular weight of 398.38 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1,1,2,3,4,4-hexafluoro-1,2,3,4-tetrapropoxybutane is sourced from PubChem (CID 22790882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).