1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine

C17H18F3N3 — CID 142128291

IUPAC1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine
SMILESC/C=C(C1=CC(c2ccccc2)=NNN1C)\C(=C/C)C(F)(F)F
InChIInChI=1S/C17H18F3N3/c1-4-13(14(5-2)17(18,19)20)16-11-15(21-22-23(16)3)12-9-7-6-8-10-12/h4-11,22H,1-3H3/b13-4+,14-5+
InChIKeyPAIJFYFXKDYQKT-PCSLFHOQSA-N
MW321.35 g/mol
LogP4.18
Rot. Bonds3

About 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine

1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine (PubChem CID 142128291) has the molecular formula C17H18F3N3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine.

Molecular Properties

Compound Name1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine
PubChem CID142128291
Molecular FormulaC17H18F3N3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine
SMILESC/C=C(C1=CC(c2ccccc2)=NNN1C)\C(=C/C)C(F)(F)F
InChIInChI=1S/C17H18F3N3/c1-4-13(14(5-2)17(18,19)20)16-11-15(21-22-23(16)3)12-9-7-6-8-10-12/h4-11,22H,1-3H3/b13-4+,14-5+
InChIKeyPAIJFYFXKDYQKT-PCSLFHOQSA-N
XLogP4.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine?
The IUPAC name of 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine (CID 142128291) is 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine.
What is the SMILES notation for 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine?
The canonical SMILES for 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine is C/C=C(C1=CC(c2ccccc2)=NNN1C)\C(=C/C)C(F)(F)F.
What is the InChIKey of 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine?
The InChIKey is PAIJFYFXKDYQKT-PCSLFHOQSA-N. The full InChI is InChI=1S/C17H18F3N3/c1-4-13(14(5-2)17(18,19)20)16-11-15(21-22-23(16)3)12-9-7-6-8-10-12/h4-11,22H,1-3H3/b13-4+,14-5+.
What are the key properties of 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine?
1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine has a molecular weight of 321.35 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine is sourced from PubChem (CID 142128291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).