2-chloro-2-(trichloromethyl)butanenitrile

C5H5Cl4N — CID 139961947

IUPAC2-chloro-2-(trichloromethyl)butanenitrile
SMILESCCC(Cl)(C#N)C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl4N/c1-2-4(6,3-10)5(7,8)9/h2H2,1H3
InChIKeySORLFWWQGYLJMG-UHFFFAOYSA-N
MW220.91 g/mol
LogP3.27
Rot. Bonds1

About 2-chloro-2-(trichloromethyl)butanenitrile

2-chloro-2-(trichloromethyl)butanenitrile (PubChem CID 139961947) has the molecular formula C5H5Cl4N and a molecular weight of 220.91 g/mol. Its IUPAC name is 2-chloro-2-(trichloromethyl)butanenitrile.

Molecular Properties

Compound Name2-chloro-2-(trichloromethyl)butanenitrile
PubChem CID139961947
Molecular FormulaC5H5Cl4N
Molecular Weight220.91 g/mol
Exact Mass218.92
IUPAC Name2-chloro-2-(trichloromethyl)butanenitrile
SMILESCCC(Cl)(C#N)C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl4N/c1-2-4(6,3-10)5(7,8)9/h2H2,1H3
InChIKeySORLFWWQGYLJMG-UHFFFAOYSA-N
XLogP3.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.91
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-Trichloro-3-methylbutanenitrile
CID 14914168
(3S)-4,4,4-trichloro-3-methylbutanenitrile
CID 45277718
2-Chloro-2-(chloromethyl)butanenitrile
CID 55301062
3,4-Dichloro-3-methylbutanenitrile
CID 55301248
2,4-Dichloro-2-(trichloromethyl)butanenitrile
CID 139961943
2,4-Dichloro-2-(dichloromethyl)butanenitrile
CID 139961944
2-Chloro-2-(dichloromethyl)butanenitrile
CID 139961946
2,2-Dichloro-3-methylbutanenitrile
CID 175321397
4,4,4-Trichloro-2-methylbutanenitrile
CID 14914169

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(trichloromethyl)butanenitrile?
The IUPAC name of 2-chloro-2-(trichloromethyl)butanenitrile (CID 139961947) is 2-chloro-2-(trichloromethyl)butanenitrile.
What is the SMILES notation for 2-chloro-2-(trichloromethyl)butanenitrile?
The canonical SMILES for 2-chloro-2-(trichloromethyl)butanenitrile is CCC(Cl)(C#N)C(Cl)(Cl)Cl.
What is the InChIKey of 2-chloro-2-(trichloromethyl)butanenitrile?
The InChIKey is SORLFWWQGYLJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl4N/c1-2-4(6,3-10)5(7,8)9/h2H2,1H3.
What are the key properties of 2-chloro-2-(trichloromethyl)butanenitrile?
2-chloro-2-(trichloromethyl)butanenitrile has a molecular weight of 220.91 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(trichloromethyl)butanenitrile is sourced from PubChem (CID 139961947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).