acetonitrile;2,2,2-trichloroacetonitrile

C4H3Cl3N2 — CID 160851844

IUPACacetonitrile;2,2,2-trichloroacetonitrile
SMILESCC#N.N#CC(Cl)(Cl)Cl
InChIInChI=1S/C2Cl3N.C2H3N/c3-2(4,5)1-6;1-2-3/h;1H3
InChIKeySJIYSWFPZAEBEE-UHFFFAOYSA-N
MW185.44 g/mol
LogP2.41
Rot. Bonds

About acetonitrile;2,2,2-trichloroacetonitrile

acetonitrile;2,2,2-trichloroacetonitrile (PubChem CID 160851844) has the molecular formula C4H3Cl3N2 and a molecular weight of 185.44 g/mol. Its IUPAC name is acetonitrile;2,2,2-trichloroacetonitrile.

Molecular Properties

Compound Nameacetonitrile;2,2,2-trichloroacetonitrile
PubChem CID160851844
Molecular FormulaC4H3Cl3N2
Molecular Weight185.44 g/mol
Exact Mass183.94
IUPAC Nameacetonitrile;2,2,2-trichloroacetonitrile
SMILESCC#N.N#CC(Cl)(Cl)Cl
InChIInChI=1S/C2Cl3N.C2H3N/c3-2(4,5)1-6;1-2-3/h;1H3
InChIKeySJIYSWFPZAEBEE-UHFFFAOYSA-N
XLogP2.41
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,2,2-trichloroacetonitrile?
The IUPAC name of acetonitrile;2,2,2-trichloroacetonitrile (CID 160851844) is acetonitrile;2,2,2-trichloroacetonitrile.
What is the SMILES notation for acetonitrile;2,2,2-trichloroacetonitrile?
The canonical SMILES for acetonitrile;2,2,2-trichloroacetonitrile is CC#N.N#CC(Cl)(Cl)Cl.
What is the InChIKey of acetonitrile;2,2,2-trichloroacetonitrile?
The InChIKey is SJIYSWFPZAEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2Cl3N.C2H3N/c3-2(4,5)1-6;1-2-3/h;1H3.
What are the key properties of acetonitrile;2,2,2-trichloroacetonitrile?
acetonitrile;2,2,2-trichloroacetonitrile has a molecular weight of 185.44 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2,2,2-trichloroacetonitrile is sourced from PubChem (CID 160851844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).