bis(1,1,1-trifluorobutan-2-yl) carbonate

C9H12F6O3 — CID 87128150

IUPACbis(1,1,1-trifluorobutan-2-yl) carbonate
SMILESCCC(OC(=O)OC(CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-3-5(8(10,11)12)17-7(16)18-6(4-2)9(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyFMPNBQWFWQPKQI-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.82
Rot. Bonds4

About bis(1,1,1-trifluorobutan-2-yl) carbonate

bis(1,1,1-trifluorobutan-2-yl) carbonate (PubChem CID 87128150) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is bis(1,1,1-trifluorobutan-2-yl) carbonate.

Molecular Properties

Compound Namebis(1,1,1-trifluorobutan-2-yl) carbonate
PubChem CID87128150
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Namebis(1,1,1-trifluorobutan-2-yl) carbonate
SMILESCCC(OC(=O)OC(CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-3-5(8(10,11)12)17-7(16)18-6(4-2)9(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyFMPNBQWFWQPKQI-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2,2,3,3-tetrafluoropropyl carbonate
CID 42634538
Methyl 2,2,3,3-tetrafluoropropyl carbonate
CID 21263425
Propyl 2,2,2-trifluoroethyl carbonate
CID 85868871
Bis(hexafluoroisopropyl) carbonate
CID 10959380
Ethyl hexafluoroisopropyl carbonate
CID 54538262
1,1,1,2,2-Pentafluoropentan-3-yl carbonate
CID 57371100
1,1,1,3,3,3-Hexafluoro-2,2-dipropoxypropane
CID 15124859
2,2-Difluoroethyl n-propyl carbonate
CID 15985038
1-Fluoropropan-2-yl methyl carbonate
CID 16202585
Methyl 2,2,3,3,3-pentafluoropropyl carbonate
CID 18183634
2,2-Diethoxy-1,1,1,3,4,4,4-heptafluorobutane
CID 18931715
1-[Difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane
CID 20586806

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1-trifluorobutan-2-yl) carbonate?
The IUPAC name of bis(1,1,1-trifluorobutan-2-yl) carbonate (CID 87128150) is bis(1,1,1-trifluorobutan-2-yl) carbonate.
What is the SMILES notation for bis(1,1,1-trifluorobutan-2-yl) carbonate?
The canonical SMILES for bis(1,1,1-trifluorobutan-2-yl) carbonate is CCC(OC(=O)OC(CC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(1,1,1-trifluorobutan-2-yl) carbonate?
The InChIKey is FMPNBQWFWQPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O3/c1-3-5(8(10,11)12)17-7(16)18-6(4-2)9(13,14)15/h5-6H,3-4H2,1-2H3.
What are the key properties of bis(1,1,1-trifluorobutan-2-yl) carbonate?
bis(1,1,1-trifluorobutan-2-yl) carbonate has a molecular weight of 282.18 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1-trifluorobutan-2-yl) carbonate is sourced from PubChem (CID 87128150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).