4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one

C10H6BrClF3N5O — CID 135609595

IUPAC4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESNN(c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1)C(F)(F)F
InChIInChI=1S/C10H6BrClF3N5O/c11-4-2-1-3-5(12)6(4)7-17-8(19-9(21)18-7)20(16)10(13,14)15/h1-3H,16H2,(H,17,18,19,21)
InChIKeyYOFQYSGILVVSQL-UHFFFAOYSA-N
MW384.54 g/mol
LogP2.45
Rot. Bonds2

About 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one

4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135609595) has the molecular formula C10H6BrClF3N5O and a molecular weight of 384.54 g/mol. Its IUPAC name is 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
PubChem CID135609595
Molecular FormulaC10H6BrClF3N5O
Molecular Weight384.54 g/mol
Exact Mass382.94
IUPAC Name4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESNN(c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1)C(F)(F)F
InChIInChI=1S/C10H6BrClF3N5O/c11-4-2-1-3-5(12)6(4)7-17-8(19-9(21)18-7)20(16)10(13,14)15/h1-3H,16H2,(H,17,18,19,21)
InChIKeyYOFQYSGILVVSQL-UHFFFAOYSA-N
XLogP2.45
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[amino(trifluoromethyl)amino]-6-(2-chlorophenyl)-1H-1,3,5-triazin-2-one
CID 135609590
4-[amino(trifluoromethyl)amino]-6-(3-chlorophenyl)-1H-1,3,5-triazin-2-one
CID 135609592
4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one
CID 135609614
6-(2-chlorophenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136118822
6-(2-bromo-6-chlorophenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136465409
6-(2-bromo-6-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 20486521
6-(2-bromo-6-chlorophenyl)-4-methoxy-1H-1,3,5-triazin-2-one
CID 20486675
N-[2-(2-bromo-6-chlorophenyl)-6-oxo-1H-1,3,5-triazin-4-yl]acetohydrazide
CID 135609572
4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
CID 135609594
6-(2-bromo-6-chlorophenyl)-4-hydrazinyl-1H-1,3,5-triazin-2-one
CID 135609608
4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
CID 135609651
6-(2-bromo-6-chlorophenyl)-4-(2-prop-2-enylhydrazinyl)-1H-1,3,5-triazin-2-one
CID 136018111

Frequently Asked Questions

What is the IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one (CID 135609595) is 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one is NN(c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1)C(F)(F)F.
What is the InChIKey of 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is YOFQYSGILVVSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF3N5O/c11-4-2-1-3-5(12)6(4)7-17-8(19-9(21)18-7)20(16)10(13,14)15/h1-3H,16H2,(H,17,18,19,21).
What are the key properties of 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 384.54 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(trifluoromethyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).