bis(2,4,4-trifluorobutyl) carbonate

C9H12F6O3 — CID 87127811

IUPACbis(2,4,4-trifluorobutyl) carbonate
SMILESO=C(OCC(F)CC(F)F)OCC(F)CC(F)F
InChIInChI=1S/C9H12F6O3/c10-5(1-7(12)13)3-17-9(16)18-4-6(11)2-8(14)15/h5-8H,1-4H2
InChIKeyIHJDTJWQPLTKAL-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.13
Rot. Bonds8

About bis(2,4,4-trifluorobutyl) carbonate

bis(2,4,4-trifluorobutyl) carbonate (PubChem CID 87127811) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is bis(2,4,4-trifluorobutyl) carbonate.

Molecular Properties

Compound Namebis(2,4,4-trifluorobutyl) carbonate
PubChem CID87127811
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Namebis(2,4,4-trifluorobutyl) carbonate
SMILESO=C(OCC(F)CC(F)F)OCC(F)CC(F)F
InChIInChI=1S/C9H12F6O3/c10-5(1-7(12)13)3-17-9(16)18-4-6(11)2-8(14)15/h5-8H,1-4H2
InChIKeyIHJDTJWQPLTKAL-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(2,4,4-trifluorobutyl) carbonate?
The IUPAC name of bis(2,4,4-trifluorobutyl) carbonate (CID 87127811) is bis(2,4,4-trifluorobutyl) carbonate.
What is the SMILES notation for bis(2,4,4-trifluorobutyl) carbonate?
The canonical SMILES for bis(2,4,4-trifluorobutyl) carbonate is O=C(OCC(F)CC(F)F)OCC(F)CC(F)F.
What is the InChIKey of bis(2,4,4-trifluorobutyl) carbonate?
The InChIKey is IHJDTJWQPLTKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O3/c10-5(1-7(12)13)3-17-9(16)18-4-6(11)2-8(14)15/h5-8H,1-4H2.
What are the key properties of bis(2,4,4-trifluorobutyl) carbonate?
bis(2,4,4-trifluorobutyl) carbonate has a molecular weight of 282.18 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,4-trifluorobutyl) carbonate is sourced from PubChem (CID 87127811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).