2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride

C16H9ClF3N — CID 15213737

IUPAC2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride
SMILESFC(F)(F)/C(Cl)=N/c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C16H9ClF3N/c17-15(16(18,19)20)21-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H/b21-15-
InChIKeyJKCMCLVHHNBQNK-QNGOZBTKSA-N
MW307.70 g/mol
LogP4.92
Rot. Bonds1

About 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride

2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride (PubChem CID 15213737) has the molecular formula C16H9ClF3N and a molecular weight of 307.70 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride
PubChem CID15213737
Molecular FormulaC16H9ClF3N
Molecular Weight307.70 g/mol
Exact Mass307.04
IUPAC Name2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride
SMILESFC(F)(F)/C(Cl)=N/c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C16H9ClF3N/c17-15(16(18,19)20)21-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H/b21-15-
InChIKeyJKCMCLVHHNBQNK-QNGOZBTKSA-N
XLogP4.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride (CID 15213737) is 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride is FC(F)(F)/C(Cl)=N/c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride?
The InChIKey is JKCMCLVHHNBQNK-QNGOZBTKSA-N. The full InChI is InChI=1S/C16H9ClF3N/c17-15(16(18,19)20)21-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H/b21-15-.
What are the key properties of 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride?
2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride has a molecular weight of 307.70 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride is sourced from PubChem (CID 15213737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).