4-chloro-2-ethynyl-6-fluoroaniline

C8H5ClFN — CID 87516798

IUPAC4-chloro-2-ethynyl-6-fluoroaniline
SMILESC#Cc1cc(Cl)cc(F)c1N
InChIInChI=1S/C8H5ClFN/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H,11H2
InChIKeyYHCHKDJGIIKNQY-UHFFFAOYSA-N
MW169.59 g/mol
LogP2.04
Rot. Bonds

About 4-chloro-2-ethynyl-6-fluoroaniline

4-chloro-2-ethynyl-6-fluoroaniline (PubChem CID 87516798) has the molecular formula C8H5ClFN and a molecular weight of 169.59 g/mol. Its IUPAC name is 4-chloro-2-ethynyl-6-fluoroaniline.

Molecular Properties

Compound Name4-chloro-2-ethynyl-6-fluoroaniline
PubChem CID87516798
Molecular FormulaC8H5ClFN
Molecular Weight169.59 g/mol
Exact Mass169.01
IUPAC Name4-chloro-2-ethynyl-6-fluoroaniline
SMILESC#Cc1cc(Cl)cc(F)c1N
InChIInChI=1S/C8H5ClFN/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H,11H2
InChIKeyYHCHKDJGIIKNQY-UHFFFAOYSA-N
XLogP2.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.59
LogP ≤ 52.04
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'}

Analyze 4-chloro-2-ethynyl-6-fluoroaniline 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 4-chloro-2-ethynyl-6-fluoroaniline?
The IUPAC name of 4-chloro-2-ethynyl-6-fluoroaniline (CID 87516798) is 4-chloro-2-ethynyl-6-fluoroaniline.
What is the SMILES notation for 4-chloro-2-ethynyl-6-fluoroaniline?
The canonical SMILES for 4-chloro-2-ethynyl-6-fluoroaniline is C#Cc1cc(Cl)cc(F)c1N.
What is the InChIKey of 4-chloro-2-ethynyl-6-fluoroaniline?
The InChIKey is YHCHKDJGIIKNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H,11H2.
What are the key properties of 4-chloro-2-ethynyl-6-fluoroaniline?
4-chloro-2-ethynyl-6-fluoroaniline has a molecular weight of 169.59 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethynyl-6-fluoroaniline is sourced from PubChem (CID 87516798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).