butyl trifluoromethyl carbonate

C6H9F3O3 — CID 21263530

IUPACbutyl trifluoromethyl carbonate
SMILESCCCCOC(=O)OC(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-2-3-4-11-5(10)12-6(7,8)9/h2-4H2,1H3
InChIKeyOJPIFODQROKGCM-UHFFFAOYSA-N
MW186.13 g/mol
LogP2.46
Rot. Bonds3

About butyl trifluoromethyl carbonate

butyl trifluoromethyl carbonate (PubChem CID 21263530) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is butyl trifluoromethyl carbonate.

Molecular Properties

Compound Namebutyl trifluoromethyl carbonate
PubChem CID21263530
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Namebutyl trifluoromethyl carbonate
SMILESCCCCOC(=O)OC(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-2-3-4-11-5(10)12-6(7,8)9/h2-4H2,1H3
InChIKeyOJPIFODQROKGCM-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl trifluoromethyl 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 butyl trifluoromethyl carbonate?
The IUPAC name of butyl trifluoromethyl carbonate (CID 21263530) is butyl trifluoromethyl carbonate.
What is the SMILES notation for butyl trifluoromethyl carbonate?
The canonical SMILES for butyl trifluoromethyl carbonate is CCCCOC(=O)OC(F)(F)F.
What is the InChIKey of butyl trifluoromethyl carbonate?
The InChIKey is OJPIFODQROKGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-2-3-4-11-5(10)12-6(7,8)9/h2-4H2,1H3.
What are the key properties of butyl trifluoromethyl carbonate?
butyl trifluoromethyl carbonate has a molecular weight of 186.13 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl trifluoromethyl carbonate is sourced from PubChem (CID 21263530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).