acetonitrile;dimethyl carbonate;trifluoroborane

C5H9BF3NO3 — CID 175227127

IUPACacetonitrile;dimethyl carbonate;trifluoroborane
SMILESCC#N.COC(=O)OC.FB(F)F
InChIInChI=1S/C3H6O3.C2H3N.BF3/c1-5-3(4)6-2;1-2-3;2-1(3)4/h1-2H3;1H3;
InChIKeyIMSXRASJBJMVFD-UHFFFAOYSA-N
MW198.94 g/mol
LogP1.81
Rot. Bonds

About acetonitrile;dimethyl carbonate;trifluoroborane

acetonitrile;dimethyl carbonate;trifluoroborane (PubChem CID 175227127) has the molecular formula C5H9BF3NO3 and a molecular weight of 198.94 g/mol. Its IUPAC name is acetonitrile;dimethyl carbonate;trifluoroborane.

Molecular Properties

Compound Nameacetonitrile;dimethyl carbonate;trifluoroborane
PubChem CID175227127
Molecular FormulaC5H9BF3NO3
Molecular Weight198.94 g/mol
Exact Mass199.06
IUPAC Nameacetonitrile;dimethyl carbonate;trifluoroborane
SMILESCC#N.COC(=O)OC.FB(F)F
InChIInChI=1S/C3H6O3.C2H3N.BF3/c1-5-3(4)6-2;1-2-3;2-1(3)4/h1-2H3;1H3;
InChIKeyIMSXRASJBJMVFD-UHFFFAOYSA-N
XLogP1.81
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.94
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;dimethyl carbonate;trifluoroborane?
The IUPAC name of acetonitrile;dimethyl carbonate;trifluoroborane (CID 175227127) is acetonitrile;dimethyl carbonate;trifluoroborane.
What is the SMILES notation for acetonitrile;dimethyl carbonate;trifluoroborane?
The canonical SMILES for acetonitrile;dimethyl carbonate;trifluoroborane is CC#N.COC(=O)OC.FB(F)F.
What is the InChIKey of acetonitrile;dimethyl carbonate;trifluoroborane?
The InChIKey is IMSXRASJBJMVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3.C2H3N.BF3/c1-5-3(4)6-2;1-2-3;2-1(3)4/h1-2H3;1H3;.
What are the key properties of acetonitrile;dimethyl carbonate;trifluoroborane?
acetonitrile;dimethyl carbonate;trifluoroborane has a molecular weight of 198.94 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;dimethyl carbonate;trifluoroborane is sourced from PubChem (CID 175227127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).