2-[3,5-bis(trichloromethyl)phenyl]acetonitrile

C10H5Cl6N — CID 155920298

IUPAC2-[3,5-bis(trichloromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C10H5Cl6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2
InChIKeyVTBCSIQSAAFVHK-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.41
Rot. Bonds1

About 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile

2-[3,5-bis(trichloromethyl)phenyl]acetonitrile (PubChem CID 155920298) has the molecular formula C10H5Cl6N and a molecular weight of 351.88 g/mol. Its IUPAC name is 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trichloromethyl)phenyl]acetonitrile
PubChem CID155920298
Molecular FormulaC10H5Cl6N
Molecular Weight351.88 g/mol
Exact Mass348.86
IUPAC Name2-[3,5-bis(trichloromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C10H5Cl6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2
InChIKeyVTBCSIQSAAFVHK-UHFFFAOYSA-N
XLogP5.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile (CID 155920298) is 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile is N#CCc1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile?
The InChIKey is VTBCSIQSAAFVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2.
What are the key properties of 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile?
2-[3,5-bis(trichloromethyl)phenyl]acetonitrile has a molecular weight of 351.88 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trichloromethyl)phenyl]acetonitrile is sourced from PubChem (CID 155920298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).