N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine

C22H18ClFN4 — CID 11675551

IUPACN-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(F)c(Cl)c3)nnc2c1
InChIInChI=1S/C22H18ClFN4/c1-12-5-4-6-13(2)20(12)15-9-14(3)21-19(10-15)27-28-22(26-21)25-16-7-8-18(24)17(23)11-16/h4-11H,1-3H3,(H,25,26,28)
InChIKeyDDJIJUNJBWOJLW-UHFFFAOYSA-N
MW392.87 g/mol
LogP6.15
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine

N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 11675551) has the molecular formula C22H18ClFN4 and a molecular weight of 392.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
PubChem CID11675551
Molecular FormulaC22H18ClFN4
Molecular Weight392.87 g/mol
Exact Mass392.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(F)c(Cl)c3)nnc2c1
InChIInChI=1S/C22H18ClFN4/c1-12-5-4-6-13(2)20(12)15-9-14(3)21-19(10-15)27-28-22(26-21)25-16-7-8-18(24)17(23)11-16/h4-11H,1-3H3,(H,25,26,28)
InChIKeyDDJIJUNJBWOJLW-UHFFFAOYSA-N
XLogP6.15
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (CID 11675551) is N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(F)c(Cl)c3)nnc2c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The InChIKey is DDJIJUNJBWOJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4/c1-12-5-4-6-13(2)20(12)15-9-14(3)21-19(10-15)27-28-22(26-21)25-16-7-8-18(24)17(23)11-16/h4-11H,1-3H3,(H,25,26,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 392.87 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11675551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).