4,4,4-trichloro-2-methylbutanenitrile

C5H6Cl3N — CID 14914169

IUPAC4,4,4-trichloro-2-methylbutanenitrile
SMILESCC(C#N)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3N/c1-4(3-9)2-5(6,7)8/h4H,2H2,1H3
InChIKeyXYDAOOHCDYIOJL-UHFFFAOYSA-N
MW186.47 g/mol
LogP2.91
Rot. Bonds1

About 4,4,4-trichloro-2-methylbutanenitrile

4,4,4-trichloro-2-methylbutanenitrile (PubChem CID 14914169) has the molecular formula C5H6Cl3N and a molecular weight of 186.47 g/mol. Its IUPAC name is 4,4,4-trichloro-2-methylbutanenitrile.

Molecular Properties

Compound Name4,4,4-trichloro-2-methylbutanenitrile
PubChem CID14914169
Molecular FormulaC5H6Cl3N
Molecular Weight186.47 g/mol
Exact Mass184.96
IUPAC Name4,4,4-trichloro-2-methylbutanenitrile
SMILESCC(C#N)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3N/c1-4(3-9)2-5(6,7)8/h4H,2H2,1H3
InChIKeyXYDAOOHCDYIOJL-UHFFFAOYSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,4,4-trichloro-2-methylbutanenitrile?
The IUPAC name of 4,4,4-trichloro-2-methylbutanenitrile (CID 14914169) is 4,4,4-trichloro-2-methylbutanenitrile.
What is the SMILES notation for 4,4,4-trichloro-2-methylbutanenitrile?
The canonical SMILES for 4,4,4-trichloro-2-methylbutanenitrile is CC(C#N)CC(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-2-methylbutanenitrile?
The InChIKey is XYDAOOHCDYIOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3N/c1-4(3-9)2-5(6,7)8/h4H,2H2,1H3.
What are the key properties of 4,4,4-trichloro-2-methylbutanenitrile?
4,4,4-trichloro-2-methylbutanenitrile has a molecular weight of 186.47 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2-methylbutanenitrile is sourced from PubChem (CID 14914169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).