bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol

C13H10F18O4 — CID 159947323

IUPACbis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol
SMILESO=C(OCC(F)(F)C(F)C(F)(F)F)OCC(F)(F)C(F)C(F)(F)F.OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H6F12O3.C4H4F6O/c10-3(8(16,17)18)6(12,13)1-23-5(22)24-2-7(14,15)4(11)9(19,20)21;5-2(4(8,9)10)3(6,7)1-11/h3-4H,1-2H2;2,11H,1H2
InChIKeyOBQQTKALZPNZKA-UHFFFAOYSA-N
MW572.18 g/mol
LogP5.73
Rot. Bonds8

About bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol

bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol (PubChem CID 159947323) has the molecular formula C13H10F18O4 and a molecular weight of 572.18 g/mol. Its IUPAC name is bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol.

Molecular Properties

Compound Namebis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol
PubChem CID159947323
Molecular FormulaC13H10F18O4
Molecular Weight572.18 g/mol
Exact Mass572.03
IUPAC Namebis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol
SMILESO=C(OCC(F)(F)C(F)C(F)(F)F)OCC(F)(F)C(F)C(F)(F)F.OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H6F12O3.C4H4F6O/c10-3(8(16,17)18)6(12,13)1-23-5(22)24-2-7(14,15)4(11)9(19,20)21;5-2(4(8,9)10)3(6,7)1-11/h3-4H,1-2H2;2,11H,1H2
InChIKeyOBQQTKALZPNZKA-UHFFFAOYSA-N
XLogP5.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.18
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol with MolForge

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Related Compounds

Difluoromethyl ethyl carbonate;3,3,3-trifluoropropyl hydrogen carbonate
CID 87326299
4-[1,2,2,2-Tetrafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]butan-1-ol
CID 88340480
3-[(1,1-Difluoro-3-hydroxypropoxy)-difluoromethoxy]-3,3-difluoropropan-1-ol
CID 146391187
Carboxy 4,4-difluorobutyl carbonate
CID 150737604
Bis(2,2,3,3-tetrafluoropropyl) carbonate;2,2,3,3-tetrafluoropropan-1-ol
CID 157360996
Methyl 2,2,2-trifluoroethyl carbonate;2,2,2-trifluoroethanol
CID 157578803
Ethyl 2,2,3,3-tetrafluoropropyl carbonate;2,2,3,3-tetrafluoropropan-1-ol
CID 157765626
Bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol
CID 159940703
1,1,1,3,3,3-Hexafluoropropan-2-yl 1,1,1-trifluoropropan-2-yl carbonate;propan-2-ol
CID 160173930
Propan-1-ol;propyl 3,3,3-trifluoropropyl carbonate
CID 162162054
1,2,2-Trifluorobutyl hydrogen carbonate;1,1,2-trifluoropropan-2-yl hydrogen carbonate
CID 175596704
Bis(2,2-difluoroethyl) carbonate;2,2-difluorobutyl hydrogen carbonate
CID 175898387

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol?
The IUPAC name of bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol (CID 159947323) is bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol.
What is the SMILES notation for bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol?
The canonical SMILES for bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol is O=C(OCC(F)(F)C(F)C(F)(F)F)OCC(F)(F)C(F)C(F)(F)F.OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol?
The InChIKey is OBQQTKALZPNZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F12O3.C4H4F6O/c10-3(8(16,17)18)6(12,13)1-23-5(22)24-2-7(14,15)4(11)9(19,20)21;5-2(4(8,9)10)3(6,7)1-11/h3-4H,1-2H2;2,11H,1H2.
What are the key properties of bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol?
bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol has a molecular weight of 572.18 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol is sourced from PubChem (CID 159947323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).