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

C19H24F3N3 — CID 142128290

IUPACethane;1-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.CC
InChIInChI=1S/C17H18F3N3.C2H6/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;1-2/h4-11,22H,1-3H3;1-2H3/b13-4+,14-5+;
InChIKeyKQGVNDFJKPRHHZ-SBYRGWOTSA-N
MW351.42 g/mol
LogP5.21
Rot. Bonds3

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

ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine (PubChem CID 142128290) has the molecular formula C19H24F3N3 and a molecular weight of 351.42 g/mol. Its IUPAC name is ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine.

Molecular Properties

Compound Nameethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine
PubChem CID142128290
Molecular FormulaC19H24F3N3
Molecular Weight351.42 g/mol
Exact Mass351.19
IUPAC Nameethane;1-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.CC
InChIInChI=1S/C17H18F3N3.C2H6/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;1-2/h4-11,22H,1-3H3;1-2H3/b13-4+,14-5+;
InChIKeyKQGVNDFJKPRHHZ-SBYRGWOTSA-N
XLogP5.21
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(4-fluorophenyl)ethylideneamino]-N,N,4-trimethylcyclohexa-1,5-dien-1-amine
CID 87918226
3-(4-Fluoro-3-methylphenyl)-1-methyl-6-methylidene-5-propan-2-ylpyridazine
CID 123788430
5-(4-Fluorophenyl)-2,3-dimethyl-1,2,6-oxadiazin-2-ium-2-amine
CID 145553156
2-Cyclohexa-1,5-dien-1-yl-3-ethenyl-4-(1-fluoropropyl)-5-phenyl-3,4-dihydropyrazole
CID 172578677
(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine
CID 142047645
1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine
CID 142128291
(1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine
CID 143251965
5-Ethyl-1,3-dimethyl-6-methylidene-4-(4-methylphenyl)pyridazine
CID 20601368
Ethane;5-ethyl-1,3-dimethyl-6-methylidene-4-(4-methylphenyl)pyridazine
CID 90913476
[3-[(1E)-1-(1-amino-2-pyridinylidene)-2-phenylprop-2-enyl]-6-methylidenepyridazin-1-yl]mercury;ethane
CID 141978306
1-Methyl-6-methylidene-3-phenylpyridazine
CID 143428048
[(2E,4E)-4-[azanidylidene(phenyl)methyl]hexa-2,4-dien-3-yl]-methylazanide;ethane;vanadium(2+)
CID 144892994

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine?
The IUPAC name of ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine (CID 142128290) is ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine.
What is the SMILES notation for ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine?
The InChIKey is KQGVNDFJKPRHHZ-SBYRGWOTSA-N. The full InChI is InChI=1S/C17H18F3N3.C2H6/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;1-2/h4-11,22H,1-3H3;1-2H3/b13-4+,14-5+;.
What are the key properties of ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine?
ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine has a molecular weight of 351.42 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-phenyl-6-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-3-yl]-2H-triazine is sourced from PubChem (CID 142128290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).