bis(6,6-difluorohexyl) carbonate

C13H22F4O3 — CID 87132238

IUPACbis(6,6-difluorohexyl) carbonate
SMILESO=C(OCCCCCC(F)F)OCCCCCC(F)F
InChIInChI=1S/C13H22F4O3/c14-11(15)7-3-1-5-9-19-13(18)20-10-6-2-4-8-12(16)17/h11-12H,1-10H2
InChIKeyHGRMMTQYCHMZNN-UHFFFAOYSA-N
MW302.31 g/mol
LogP4.79
Rot. Bonds12

About bis(6,6-difluorohexyl) carbonate

bis(6,6-difluorohexyl) carbonate (PubChem CID 87132238) has the molecular formula C13H22F4O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is bis(6,6-difluorohexyl) carbonate.

Molecular Properties

Compound Namebis(6,6-difluorohexyl) carbonate
PubChem CID87132238
Molecular FormulaC13H22F4O3
Molecular Weight302.31 g/mol
Exact Mass302.15
IUPAC Namebis(6,6-difluorohexyl) carbonate
SMILESO=C(OCCCCCC(F)F)OCCCCCC(F)F
InChIInChI=1S/C13H22F4O3/c14-11(15)7-3-1-5-9-19-13(18)20-10-6-2-4-8-12(16)17/h11-12H,1-10H2
InChIKeyHGRMMTQYCHMZNN-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(6,6-difluorohexyl) carbonate?
The IUPAC name of bis(6,6-difluorohexyl) carbonate (CID 87132238) is bis(6,6-difluorohexyl) carbonate.
What is the SMILES notation for bis(6,6-difluorohexyl) carbonate?
The canonical SMILES for bis(6,6-difluorohexyl) carbonate is O=C(OCCCCCC(F)F)OCCCCCC(F)F.
What is the InChIKey of bis(6,6-difluorohexyl) carbonate?
The InChIKey is HGRMMTQYCHMZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F4O3/c14-11(15)7-3-1-5-9-19-13(18)20-10-6-2-4-8-12(16)17/h11-12H,1-10H2.
What are the key properties of bis(6,6-difluorohexyl) carbonate?
bis(6,6-difluorohexyl) carbonate has a molecular weight of 302.31 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6,6-difluorohexyl) carbonate is sourced from PubChem (CID 87132238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).