2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine

C11H5ClFN3 — CID 20723809

IUPAC2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine
SMILESFc1ccc(C#Cc2ncnc(Cl)n2)cc1
InChIInChI=1S/C11H5ClFN3/c12-11-15-7-14-10(16-11)6-3-8-1-4-9(13)5-2-8/h1-2,4-5,7H
InChIKeyZRHSUWOMEWJDSA-UHFFFAOYSA-N
MW233.63 g/mol
LogP2.06
Rot. Bonds

About 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine

2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine (PubChem CID 20723809) has the molecular formula C11H5ClFN3 and a molecular weight of 233.63 g/mol. Its IUPAC name is 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine
PubChem CID20723809
Molecular FormulaC11H5ClFN3
Molecular Weight233.63 g/mol
Exact Mass233.02
IUPAC Name2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine
SMILESFc1ccc(C#Cc2ncnc(Cl)n2)cc1
InChIInChI=1S/C11H5ClFN3/c12-11-15-7-14-10(16-11)6-3-8-1-4-9(13)5-2-8/h1-2,4-5,7H
InChIKeyZRHSUWOMEWJDSA-UHFFFAOYSA-N
XLogP2.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine (CID 20723809) is 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine is Fc1ccc(C#Cc2ncnc(Cl)n2)cc1.
What is the InChIKey of 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine?
The InChIKey is ZRHSUWOMEWJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN3/c12-11-15-7-14-10(16-11)6-3-8-1-4-9(13)5-2-8/h1-2,4-5,7H.
What are the key properties of 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine?
2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine has a molecular weight of 233.63 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(4-fluorophenyl)ethynyl]-1,3,5-triazine is sourced from PubChem (CID 20723809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).