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

C14H16F3N5O — CID 135609635

IUPAC4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one
SMILESCCc1cccc(CC)c1-c1nc(N(N)C(F)(F)F)nc(=O)[nH]1
InChIInChI=1S/C14H16F3N5O/c1-3-8-6-5-7-9(4-2)10(8)11-19-12(21-13(23)20-11)22(18)14(15,16)17/h5-7H,3-4,18H2,1-2H3,(H,19,20,21,23)
InChIKeyQXQLXHXNPZMOTF-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.16
Rot. Bonds4

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

4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135609635) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one
PubChem CID135609635
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one
SMILESCCc1cccc(CC)c1-c1nc(N(N)C(F)(F)F)nc(=O)[nH]1
InChIInChI=1S/C14H16F3N5O/c1-3-8-6-5-7-9(4-2)10(8)11-19-12(21-13(23)20-11)22(18)14(15,16)17/h5-7H,3-4,18H2,1-2H3,(H,19,20,21,23)
InChIKeyQXQLXHXNPZMOTF-UHFFFAOYSA-N
XLogP2.16
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.16
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

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
4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one
CID 135609581
4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609582
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
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
6-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136196353
6-(2,5-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964680
6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964682

Frequently Asked Questions

What is the IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one (CID 135609635) is 4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one is CCc1cccc(CC)c1-c1nc(N(N)C(F)(F)F)nc(=O)[nH]1.
What is the InChIKey of 4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is QXQLXHXNPZMOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-3-8-6-5-7-9(4-2)10(8)11-19-12(21-13(23)20-11)22(18)14(15,16)17/h5-7H,3-4,18H2,1-2H3,(H,19,20,21,23).
What are the key properties of 4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one?
4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 327.31 g/mol, XLogP of 2.16, 4 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-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).