N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride

C9H7Cl2F2N — CID 139228944

IUPACN-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride
SMILESFC(F)/C(Cl)=N/c1ccccc1CCl
InChIInChI=1S/C9H7Cl2F2N/c10-5-6-3-1-2-4-7(6)14-8(11)9(12)13/h1-4,9H,5H2/b14-8-
InChIKeyQOTKINGYGWMRAE-ZSOIEALJSA-N
MW238.06 g/mol
LogP3.96
Rot. Bonds3

About N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride

N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride (PubChem CID 139228944) has the molecular formula C9H7Cl2F2N and a molecular weight of 238.06 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride
PubChem CID139228944
Molecular FormulaC9H7Cl2F2N
Molecular Weight238.06 g/mol
Exact Mass236.99
IUPAC NameN-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride
SMILESFC(F)/C(Cl)=N/c1ccccc1CCl
InChIInChI=1S/C9H7Cl2F2N/c10-5-6-3-1-2-4-7(6)14-8(11)9(12)13/h1-4,9H,5H2/b14-8-
InChIKeyQOTKINGYGWMRAE-ZSOIEALJSA-N
XLogP3.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.06
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride 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 N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride?
The IUPAC name of N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride (CID 139228944) is N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride is FC(F)/C(Cl)=N/c1ccccc1CCl.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride?
The InChIKey is QOTKINGYGWMRAE-ZSOIEALJSA-N. The full InChI is InChI=1S/C9H7Cl2F2N/c10-5-6-3-1-2-4-7(6)14-8(11)9(12)13/h1-4,9H,5H2/b14-8-.
What are the key properties of N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride?
N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride has a molecular weight of 238.06 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride is sourced from PubChem (CID 139228944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).