bis(2,2,4,4,4-pentafluorobutyl) carbonate

C9H8F10O3 — CID 87127796

IUPACbis(2,2,4,4,4-pentafluorobutyl) carbonate
SMILESO=C(OCC(F)(F)CC(F)(F)F)OCC(F)(F)CC(F)(F)F
InChIInChI=1S/C9H8F10O3/c10-6(11,1-8(14,15)16)3-21-5(20)22-4-7(12,13)2-9(17,18)19/h1-4H2
InChIKeyHICMUTYQJRVYIQ-UHFFFAOYSA-N
MW354.14 g/mol
LogP4.32
Rot. Bonds6

About bis(2,2,4,4,4-pentafluorobutyl) carbonate

bis(2,2,4,4,4-pentafluorobutyl) carbonate (PubChem CID 87127796) has the molecular formula C9H8F10O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is bis(2,2,4,4,4-pentafluorobutyl) carbonate.

Molecular Properties

Compound Namebis(2,2,4,4,4-pentafluorobutyl) carbonate
PubChem CID87127796
Molecular FormulaC9H8F10O3
Molecular Weight354.14 g/mol
Exact Mass354.03
IUPAC Namebis(2,2,4,4,4-pentafluorobutyl) carbonate
SMILESO=C(OCC(F)(F)CC(F)(F)F)OCC(F)(F)CC(F)(F)F
InChIInChI=1S/C9H8F10O3/c10-6(11,1-8(14,15)16)3-21-5(20)22-4-7(12,13)2-9(17,18)19/h1-4H2
InChIKeyHICMUTYQJRVYIQ-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,4,4,4-pentafluorobutyl) carbonate?
The IUPAC name of bis(2,2,4,4,4-pentafluorobutyl) carbonate (CID 87127796) is bis(2,2,4,4,4-pentafluorobutyl) carbonate.
What is the SMILES notation for bis(2,2,4,4,4-pentafluorobutyl) carbonate?
The canonical SMILES for bis(2,2,4,4,4-pentafluorobutyl) carbonate is O=C(OCC(F)(F)CC(F)(F)F)OCC(F)(F)CC(F)(F)F.
What is the InChIKey of bis(2,2,4,4,4-pentafluorobutyl) carbonate?
The InChIKey is HICMUTYQJRVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F10O3/c10-6(11,1-8(14,15)16)3-21-5(20)22-4-7(12,13)2-9(17,18)19/h1-4H2.
What are the key properties of bis(2,2,4,4,4-pentafluorobutyl) carbonate?
bis(2,2,4,4,4-pentafluorobutyl) carbonate has a molecular weight of 354.14 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,4,4,4-pentafluorobutyl) carbonate is sourced from PubChem (CID 87127796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).