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

C10H6Cl2F3N5O — CID 135609652

IUPAC4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one
SMILESNN(c1nc(-c2ccc(Cl)c(Cl)c2)[nH]c(=O)n1)C(F)(F)F
InChIInChI=1S/C10H6Cl2F3N5O/c11-5-2-1-4(3-6(5)12)7-17-8(19-9(21)18-7)20(16)10(13,14)15/h1-3H,16H2,(H,17,18,19,21)
InChIKeyLTTGEVRRPNAPHJ-UHFFFAOYSA-N
MW340.09 g/mol
LogP2.34
Rot. Bonds2

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

4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135609652) has the molecular formula C10H6Cl2F3N5O and a molecular weight of 340.09 g/mol. Its IUPAC name is 4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one
PubChem CID135609652
Molecular FormulaC10H6Cl2F3N5O
Molecular Weight340.09 g/mol
Exact Mass338.99
IUPAC Name4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one
SMILESNN(c1nc(-c2ccc(Cl)c(Cl)c2)[nH]c(=O)n1)C(F)(F)F
InChIInChI=1S/C10H6Cl2F3N5O/c11-5-2-1-4(3-6(5)12)7-17-8(19-9(21)18-7)20(16)10(13,14)15/h1-3H,16H2,(H,17,18,19,21)
InChIKeyLTTGEVRRPNAPHJ-UHFFFAOYSA-N
XLogP2.34
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.09
LogP ≤ 52.34
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
4-[amino(trifluoromethyl)amino]-6-(3,5-dichlorophenyl)-1H-1,3,5-triazin-2-one
CID 135609646
6-(3-chlorophenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 135980797
6-(3,5-dichlorophenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136016148
6-(3,4-dichlorophenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136067661
6-(2-chlorophenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136118822
6-(4-chlorophenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136146143
4-amino-6-(4-chloro-2-fluorophenyl)-1H-1,3,5-triazin-2-one
CID 136303329
4-amino-6-(3-chloro-4-fluorophenyl)-1H-1,3,5-triazin-2-one
CID 136303463
4-amino-6-(4-chloro-2,5-difluorophenyl)-1H-1,3,5-triazin-2-one
CID 136303531

Frequently Asked Questions

What is the IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one (CID 135609652) is 4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one is NN(c1nc(-c2ccc(Cl)c(Cl)c2)[nH]c(=O)n1)C(F)(F)F.
What is the InChIKey of 4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is LTTGEVRRPNAPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3N5O/c11-5-2-1-4(3-6(5)12)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-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one?
4-[amino(trifluoromethyl)amino]-6-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 340.09 g/mol, XLogP of 2.34, 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-(3,4-dichlorophenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).