bis(2,2-difluorobutyl) carbonate

C9H14F4O3 — CID 87127816

IUPACbis(2,2-difluorobutyl) carbonate
SMILESCCC(F)(F)COC(=O)OCC(F)(F)CC
InChIInChI=1S/C9H14F4O3/c1-3-8(10,11)5-15-7(14)16-6-9(12,13)4-2/h3-6H2,1-2H3
InChIKeyQTOAGBWBKVZSGX-UHFFFAOYSA-N
MW246.20 g/mol
LogP3.23
Rot. Bonds6

About bis(2,2-difluorobutyl) carbonate

bis(2,2-difluorobutyl) carbonate (PubChem CID 87127816) has the molecular formula C9H14F4O3 and a molecular weight of 246.20 g/mol. Its IUPAC name is bis(2,2-difluorobutyl) carbonate.

Molecular Properties

Compound Namebis(2,2-difluorobutyl) carbonate
PubChem CID87127816
Molecular FormulaC9H14F4O3
Molecular Weight246.20 g/mol
Exact Mass246.09
IUPAC Namebis(2,2-difluorobutyl) carbonate
SMILESCCC(F)(F)COC(=O)OCC(F)(F)CC
InChIInChI=1S/C9H14F4O3/c1-3-8(10,11)5-15-7(14)16-6-9(12,13)4-2/h3-6H2,1-2H3
InChIKeyQTOAGBWBKVZSGX-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Bis(2,2,3,3-tetrafluoropropyl) Carbonate
CID 11659296
Bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate
CID 11495583
2,2,3,3,4,4,4-Heptafluorobutyl methyl carbonate
CID 22104774
Ethyl 2,2,3,3-tetrafluoropropyl carbonate
CID 42634538
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)ethyl acetate
CID 131853147
Bis(2,2,3,3,4,4,5,5-octafluoropentyl)carbonate
CID 14090569
2,2,3,3,4,4,5,5-Octafluoropentyl ethyl carbonate
CID 14533042
Carbonic acid, 2,2-difluoroethyl ethyl ester
CID 15985039
Methyl 2,2,3,3-tetrafluoropropyl carbonate
CID 21263425
Propyl 2,2,2-trifluoroethyl carbonate
CID 85868871
Bis-(tetrafluoropropyl)-carbonate
CID 87308878
2,2,3,3-Tetrafluorobutyl carbonate
CID 53437010

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluorobutyl) carbonate?
The IUPAC name of bis(2,2-difluorobutyl) carbonate (CID 87127816) is bis(2,2-difluorobutyl) carbonate.
What is the SMILES notation for bis(2,2-difluorobutyl) carbonate?
The canonical SMILES for bis(2,2-difluorobutyl) carbonate is CCC(F)(F)COC(=O)OCC(F)(F)CC.
What is the InChIKey of bis(2,2-difluorobutyl) carbonate?
The InChIKey is QTOAGBWBKVZSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4O3/c1-3-8(10,11)5-15-7(14)16-6-9(12,13)4-2/h3-6H2,1-2H3.
What are the key properties of bis(2,2-difluorobutyl) carbonate?
bis(2,2-difluorobutyl) carbonate has a molecular weight of 246.20 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluorobutyl) carbonate is sourced from PubChem (CID 87127816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).