2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile

C8H10Cl3N — CID 12937687

IUPAC2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3N/c1-7(2)5(6(7)4-12)3-8(9,10)11/h5-6H,3H2,1-2H3
InChIKeyLQUTXFUOLVJWCM-UHFFFAOYSA-N
MW226.53 g/mol
LogP3.54
Rot. Bonds1

About 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile

2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile (PubChem CID 12937687) has the molecular formula C8H10Cl3N and a molecular weight of 226.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile
PubChem CID12937687
Molecular FormulaC8H10Cl3N
Molecular Weight226.53 g/mol
Exact Mass224.99
IUPAC Name2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3N/c1-7(2)5(6(7)4-12)3-8(9,10)11/h5-6H,3H2,1-2H3
InChIKeyLQUTXFUOLVJWCM-UHFFFAOYSA-N
XLogP3.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.53
LogP ≤ 53.54
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 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile?
The IUPAC name of 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile (CID 12937687) is 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile is CC1(C)C(C#N)C1CC(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile?
The InChIKey is LQUTXFUOLVJWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl3N/c1-7(2)5(6(7)4-12)3-8(9,10)11/h5-6H,3H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile?
2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile has a molecular weight of 226.53 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 12937687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).