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

C10H7ClF3N5O — CID 135609614

IUPAC4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESNN(c1nc(-c2ccc(Cl)cc2)[nH]c(=O)n1)C(F)(F)F
InChIInChI=1S/C10H7ClF3N5O/c11-6-3-1-5(2-4-6)7-16-8(18-9(20)17-7)19(15)10(12,13)14/h1-4H,15H2,(H,16,17,18,20)
InChIKeyVMZRPWXYYOXADB-UHFFFAOYSA-N
MW305.65 g/mol
LogP1.69
Rot. Bonds2

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

4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135609614) has the molecular formula C10H7ClF3N5O and a molecular weight of 305.65 g/mol. Its IUPAC name is 4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one
PubChem CID135609614
Molecular FormulaC10H7ClF3N5O
Molecular Weight305.65 g/mol
Exact Mass305.03
IUPAC Name4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESNN(c1nc(-c2ccc(Cl)cc2)[nH]c(=O)n1)C(F)(F)F
InChIInChI=1S/C10H7ClF3N5O/c11-6-3-1-5(2-4-6)7-16-8(18-9(20)17-7)19(15)10(12,13)14/h1-4H,15H2,(H,16,17,18,20)
InChIKeyVMZRPWXYYOXADB-UHFFFAOYSA-N
XLogP1.69
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one (CID 135609614) is 4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one is NN(c1nc(-c2ccc(Cl)cc2)[nH]c(=O)n1)C(F)(F)F.
What is the InChIKey of 4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is VMZRPWXYYOXADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N5O/c11-6-3-1-5(2-4-6)7-16-8(18-9(20)17-7)19(15)10(12,13)14/h1-4H,15H2,(H,16,17,18,20).
What are the key properties of 4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one?
4-[amino(trifluoromethyl)amino]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 305.65 g/mol, XLogP of 1.69, 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-(4-chlorophenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).