1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone

C13H10Cl3N3O — CID 58875675

IUPAC1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nc(C)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H10Cl3N3O/c1-7(20)9-3-5-10(6-4-9)11-17-8(2)18-12(19-11)13(14,15)16/h3-6H,1-2H3
InChIKeyVYCMMCZEGJEYTB-UHFFFAOYSA-N
MW330.60 g/mol
LogP3.88
Rot. Bonds2

About 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone

1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone (PubChem CID 58875675) has the molecular formula C13H10Cl3N3O and a molecular weight of 330.60 g/mol. Its IUPAC name is 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
PubChem CID58875675
Molecular FormulaC13H10Cl3N3O
Molecular Weight330.60 g/mol
Exact Mass328.99
IUPAC Name1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nc(C)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H10Cl3N3O/c1-7(20)9-3-5-10(6-4-9)11-17-8(2)18-12(19-11)13(14,15)16/h3-6H,1-2H3
InChIKeyVYCMMCZEGJEYTB-UHFFFAOYSA-N
XLogP3.88
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
CID 158128134
2-(4-fluorophenyl)-4-methyl-6-(trichloromethyl)-1,3,5-triazine
CID 18989021
4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide
CID 59816434
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid
CID 162172105
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline
CID 1005177
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid
CID 123622440
1-[4-(2-methylpyrimidin-5-yl)phenyl]ethanone
CID 105465962
1-[4-(4-methylpyrimidin-2-yl)phenyl]ethanone
CID 21025827
4-hydroxybenzamide;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 87919709
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate
CID 58719245
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide
CID 15001923

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone (CID 58875675) is 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone is CC(=O)c1ccc(-c2nc(C)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone?
The InChIKey is VYCMMCZEGJEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3O/c1-7(20)9-3-5-10(6-4-9)11-17-8(2)18-12(19-11)13(14,15)16/h3-6H,1-2H3.
What are the key properties of 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone?
1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone has a molecular weight of 330.60 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone is sourced from PubChem (CID 58875675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).