bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol

C13H7F21O4 — CID 159940703

IUPACbis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F14O3.C4H3F7O/c10-4(11,6(14,15)8(18,19)20)1-25-3(24)26-2-5(12,13)7(16,17)9(21,22)23;5-2(6,1-12)3(7,8)4(9,10)11/h1-2H2;12H,1H2
InChIKeyOAVKNPDEKSWVHF-UHFFFAOYSA-N
MW626.15 g/mol
LogP6.62
Rot. Bonds8

About bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol

bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol (PubChem CID 159940703) has the molecular formula C13H7F21O4 and a molecular weight of 626.15 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol
PubChem CID159940703
Molecular FormulaC13H7F21O4
Molecular Weight626.15 g/mol
Exact Mass626.00
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F14O3.C4H3F7O/c10-4(11,6(14,15)8(18,19)20)1-25-3(24)26-2-5(12,13)7(16,17)9(21,22)23;5-2(6,1-12)3(7,8)4(9,10)11/h1-2H2;12H,1H2
InChIKeyOAVKNPDEKSWVHF-UHFFFAOYSA-N
XLogP6.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.15
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Difluoromethyl ethyl carbonate;3,3,3-trifluoropropyl hydrogen carbonate
CID 87326299
Bis(2,2,2-trifluoroethyl) carbonate;2,2,2-trifluoroethanol
CID 87521313
4,4-Difluoro-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]butan-1-ol
CID 88089254
[3,3,4,4-Tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl] hydrogen carbonate
CID 88255320
Bis(2,2,3,3-tetrafluoropropyl) carbonate;2,2,3,3-tetrafluoropropan-1-ol
CID 157360996
Ethyl 2,2,3,3-tetrafluoropropyl carbonate;2,2,3,3-tetrafluoropropan-1-ol
CID 157765626
Bis(2,2,3,4,4,4-hexafluorobutyl) carbonate;2,2,3,4,4,4-hexafluorobutan-1-ol
CID 159947323
Propan-1-ol;propyl 3,3,3-trifluoropropyl carbonate
CID 162162054
Bis(2,2-difluoroethyl) carbonate;2,2-difluorobutyl hydrogen carbonate
CID 175898387
1,1-Difluoropropyl hydrogen carbonate;2-fluoroethyl fluoromethyl carbonate
CID 157297990
Bis(3,3,3-trifluoropropyl) carbonate;carbonic acid;hydrofluoride
CID 160253992
Bis(2,2,2-trifluoroethyl) carbonate;3,3,3-trifluoropropyl hydrogen carbonate
CID 161921218

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol (CID 159940703) is bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F.OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol?
The InChIKey is OAVKNPDEKSWVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F14O3.C4H3F7O/c10-4(11,6(14,15)8(18,19)20)1-25-3(24)26-2-5(12,13)7(16,17)9(21,22)23;5-2(6,1-12)3(7,8)4(9,10)11/h1-2H2;12H,1H2.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol?
bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol has a molecular weight of 626.15 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate;2,2,3,3,4,4,4-heptafluorobutan-1-ol is sourced from PubChem (CID 159940703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).