bis(4,4,4-trifluorobutyl) carbonate

C9H12F6O3 — CID 87131885

IUPACbis(4,4,4-trifluorobutyl) carbonate
SMILESO=C(OCCCC(F)(F)F)OCCCC(F)(F)F
InChIInChI=1S/C9H12F6O3/c10-8(11,12)3-1-5-17-7(16)18-6-2-4-9(13,14)15/h1-6H2
InChIKeyWOXFPOXZAWFGJU-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.82
Rot. Bonds6

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

bis(4,4,4-trifluorobutyl) carbonate (PubChem CID 87131885) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is bis(4,4,4-trifluorobutyl) carbonate.

Molecular Properties

Compound Namebis(4,4,4-trifluorobutyl) carbonate
PubChem CID87131885
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Namebis(4,4,4-trifluorobutyl) carbonate
SMILESO=C(OCCCC(F)(F)F)OCCCC(F)(F)F
InChIInChI=1S/C9H12F6O3/c10-8(11,12)3-1-5-17-7(16)18-6-2-4-9(13,14)15/h1-6H2
InChIKeyWOXFPOXZAWFGJU-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

Analyze bis(4,4,4-trifluorobutyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4,4,4-trifluorobutyl) carbonate?
The IUPAC name of bis(4,4,4-trifluorobutyl) carbonate (CID 87131885) is bis(4,4,4-trifluorobutyl) carbonate.
What is the SMILES notation for bis(4,4,4-trifluorobutyl) carbonate?
The canonical SMILES for bis(4,4,4-trifluorobutyl) carbonate is O=C(OCCCC(F)(F)F)OCCCC(F)(F)F.
What is the InChIKey of bis(4,4,4-trifluorobutyl) carbonate?
The InChIKey is WOXFPOXZAWFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O3/c10-8(11,12)3-1-5-17-7(16)18-6-2-4-9(13,14)15/h1-6H2.
What are the key properties of bis(4,4,4-trifluorobutyl) carbonate?
bis(4,4,4-trifluorobutyl) carbonate has a molecular weight of 282.18 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4,4-trifluorobutyl) carbonate is sourced from PubChem (CID 87131885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).