4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline

C14H8Cl2FN — CID 86682981

IUPAC4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline
SMILESNc1c(F)cc(Cl)cc1C#Cc1ccccc1Cl
InChIInChI=1S/C14H8Cl2FN/c15-11-7-10(14(18)13(17)8-11)6-5-9-3-1-2-4-12(9)16/h1-4,7-8H,18H2
InChIKeyJMDVSVFRSHBLOB-UHFFFAOYSA-N
MW280.13 g/mol
LogP4.11
Rot. Bonds

About 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline

4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline (PubChem CID 86682981) has the molecular formula C14H8Cl2FN and a molecular weight of 280.13 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline.

Molecular Properties

Compound Name4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline
PubChem CID86682981
Molecular FormulaC14H8Cl2FN
Molecular Weight280.13 g/mol
Exact Mass279.00
IUPAC Name4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline
SMILESNc1c(F)cc(Cl)cc1C#Cc1ccccc1Cl
InChIInChI=1S/C14H8Cl2FN/c15-11-7-10(14(18)13(17)8-11)6-5-9-3-1-2-4-12(9)16/h1-4,7-8H,18H2
InChIKeyJMDVSVFRSHBLOB-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline?
The IUPAC name of 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline (CID 86682981) is 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline.
What is the SMILES notation for 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline?
The canonical SMILES for 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline is Nc1c(F)cc(Cl)cc1C#Cc1ccccc1Cl.
What is the InChIKey of 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline?
The InChIKey is JMDVSVFRSHBLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FN/c15-11-7-10(14(18)13(17)8-11)6-5-9-3-1-2-4-12(9)16/h1-4,7-8H,18H2.
What are the key properties of 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline?
4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline has a molecular weight of 280.13 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline is sourced from PubChem (CID 86682981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).