6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C23H17Cl2FN6 — CID 58065270

IUPAC6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(Nc3ccccc3Cl)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C23H17Cl2FN6/c1-14-9-11-15(12-10-14)13-27-32-23-30-21(20-17(25)6-4-7-18(20)26)29-22(31-23)28-19-8-3-2-5-16(19)24/h2-13H,1H3,(H2,28,29,30,31,32)/b27-13+
InChIKeyYQIZECDDXNHQJU-UVHMKAGCSA-N
MW467.34 g/mol
LogP6.48
Rot. Bonds6

About 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065270) has the molecular formula C23H17Cl2FN6 and a molecular weight of 467.34 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID58065270
Molecular FormulaC23H17Cl2FN6
Molecular Weight467.34 g/mol
Exact Mass466.09
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(Nc3ccccc3Cl)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C23H17Cl2FN6/c1-14-9-11-15(12-10-14)13-27-32-23-30-21(20-17(25)6-4-7-18(20)26)29-22(31-23)28-19-8-3-2-5-16(19)24/h2-13H,1H3,(H2,28,29,30,31,32)/b27-13+
InChIKeyYQIZECDDXNHQJU-UVHMKAGCSA-N
XLogP6.48
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065270) is 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(Nc3ccccc3Cl)nc(-c3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is YQIZECDDXNHQJU-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H17Cl2FN6/c1-14-9-11-15(12-10-14)13-27-32-23-30-21(20-17(25)6-4-7-18(20)26)29-22(31-23)28-19-8-3-2-5-16(19)24/h2-13H,1H3,(H2,28,29,30,31,32)/b27-13+.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 467.34 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).