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

C12H12F3N5O — CID 135609582

IUPAC4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one
SMILESCCc1ccccc1-c1nc(N(N)C(F)(F)F)nc(=O)[nH]1
InChIInChI=1S/C12H12F3N5O/c1-2-7-5-3-4-6-8(7)9-17-10(19-11(21)18-9)20(16)12(13,14)15/h3-6H,2,16H2,1H3,(H,17,18,19,21)
InChIKeyCEWMGUKSUVSFEB-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.59
Rot. Bonds3

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

4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135609582) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one
PubChem CID135609582
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one
SMILESCCc1ccccc1-c1nc(N(N)C(F)(F)F)nc(=O)[nH]1
InChIInChI=1S/C12H12F3N5O/c1-2-7-5-3-4-6-8(7)9-17-10(19-11(21)18-9)20(16)12(13,14)15/h3-6H,2,16H2,1H3,(H,17,18,19,21)
InChIKeyCEWMGUKSUVSFEB-UHFFFAOYSA-N
XLogP1.59
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.59
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-6-phenyl-s-triazine-2-ol
CID 135408760
6-Tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
CID 4962910
(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
CID 2337434
1,3,5-Triazin-2(1H)-one, 3,4-dihydro-6-phenyl-4,4-bis(trifluoromethyl)-
CID 617947
4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one
CID 135609581
4-[amino(trifluoromethyl)amino]-6-(2,6-dimethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609606
4-[amino(trifluoromethyl)amino]-6-(2-methylphenyl)-1H-1,3,5-triazin-2-one
CID 135609633
4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609635
6-benzyl-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 135997692
6-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136099015
6-(2-methylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136146308
6-(2-ethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136180190

Frequently Asked Questions

What is the IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one (CID 135609582) is 4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one is CCc1ccccc1-c1nc(N(N)C(F)(F)F)nc(=O)[nH]1.
What is the InChIKey of 4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is CEWMGUKSUVSFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-2-7-5-3-4-6-8(7)9-17-10(19-11(21)18-9)20(16)12(13,14)15/h3-6H,2,16H2,1H3,(H,17,18,19,21).
What are the key properties of 4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one?
4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 299.26 g/mol, XLogP of 1.59, 3 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-ethylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).