6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C16H13ClFN5 — CID 89433035

IUPAC6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3F)n2)cc1
InChIInChI=1S/C16H13ClFN5/c1-9-2-5-11(6-3-9)20-16-22-14(21-15(19)23-16)12-8-10(17)4-7-13(12)18/h2-8H,1H3,(H3,19,20,21,22,23)
InChIKeyLNJKPIBTIDLBIP-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.97
Rot. Bonds3

About 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 89433035) has the molecular formula C16H13ClFN5 and a molecular weight of 329.77 g/mol. Its IUPAC name is 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID89433035
Molecular FormulaC16H13ClFN5
Molecular Weight329.77 g/mol
Exact Mass329.08
IUPAC Name6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3F)n2)cc1
InChIInChI=1S/C16H13ClFN5/c1-9-2-5-11(6-3-9)20-16-22-14(21-15(19)23-16)12-8-10(17)4-7-13(12)18/h2-8H,1H3,(H3,19,20,21,22,23)
InChIKeyLNJKPIBTIDLBIP-UHFFFAOYSA-N
XLogP3.97
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 89433035) is 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3F)n2)cc1.
What is the InChIKey of 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is LNJKPIBTIDLBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5/c1-9-2-5-11(6-3-9)20-16-22-14(21-15(19)23-16)12-8-10(17)4-7-13(12)18/h2-8H,1H3,(H3,19,20,21,22,23).
What are the key properties of 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 329.77 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-fluorophenyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 89433035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).