2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C22H12ClFN4O — CID 176628016

IUPAC2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc(Cl)nc(-c3ccc(-c4nc5ccccc5o4)cc3)n2)c1
InChIInChI=1S/C22H12ClFN4O/c23-22-27-19(26-20(28-22)15-4-3-5-16(24)12-15)13-8-10-14(11-9-13)21-25-17-6-1-2-7-18(17)29-21/h1-12H
InChIKeyPMLUTPMZELEBDV-UHFFFAOYSA-N
MW402.82 g/mol
LogP5.81
Rot. Bonds3

About 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 176628016) has the molecular formula C22H12ClFN4O and a molecular weight of 402.82 g/mol. Its IUPAC name is 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID176628016
Molecular FormulaC22H12ClFN4O
Molecular Weight402.82 g/mol
Exact Mass402.07
IUPAC Name2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc(Cl)nc(-c3ccc(-c4nc5ccccc5o4)cc3)n2)c1
InChIInChI=1S/C22H12ClFN4O/c23-22-27-19(26-20(28-22)15-4-3-5-16(24)12-15)13-8-10-14(11-9-13)21-25-17-6-1-2-7-18(17)29-21/h1-12H
InChIKeyPMLUTPMZELEBDV-UHFFFAOYSA-N
XLogP5.81
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.82
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole 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 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 176628016) is 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is Fc1cccc(-c2nc(Cl)nc(-c3ccc(-c4nc5ccccc5o4)cc3)n2)c1.
What is the InChIKey of 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is PMLUTPMZELEBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClFN4O/c23-22-27-19(26-20(28-22)15-4-3-5-16(24)12-15)13-8-10-14(11-9-13)21-25-17-6-1-2-7-18(17)29-21/h1-12H.
What are the key properties of 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 402.82 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176628016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).