bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate

C9H8F10O3 — CID 56994089

IUPACbis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate
SMILESCC(OC(=O)OC(C)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F10O3/c1-3(6(10,11)8(14,15)16)21-5(20)22-4(2)7(12,13)9(17,18)19/h3-4H,1-2H3
InChIKeyLAMUNBOMYUTRAG-UHFFFAOYSA-N
MW354.14 g/mol
LogP4.31
Rot. Bonds4

About bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate

bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate (PubChem CID 56994089) has the molecular formula C9H8F10O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate.

Molecular Properties

Compound Namebis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate
PubChem CID56994089
Molecular FormulaC9H8F10O3
Molecular Weight354.14 g/mol
Exact Mass354.03
IUPAC Namebis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate
SMILESCC(OC(=O)OC(C)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F10O3/c1-3(6(10,11)8(14,15)16)21-5(20)22-4(2)7(12,13)9(17,18)19/h3-4H,1-2H3
InChIKeyLAMUNBOMYUTRAG-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 54.31
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 bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate?
The IUPAC name of bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate (CID 56994089) is bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate.
What is the SMILES notation for bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate?
The canonical SMILES for bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate is CC(OC(=O)OC(C)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate?
The InChIKey is LAMUNBOMYUTRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F10O3/c1-3(6(10,11)8(14,15)16)21-5(20)22-4(2)7(12,13)9(17,18)19/h3-4H,1-2H3.
What are the key properties of bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate?
bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate has a molecular weight of 354.14 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate is sourced from PubChem (CID 56994089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).