1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine

C14H14Cl3N3O — CID 70137154

IUPAC1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine
SMILESCC(=O)c1ccccc1.ClCc1nc(CCl)nc(CCl)n1
InChIInChI=1S/C8H8O.C6H6Cl3N3/c1-7(9)8-5-3-2-4-6-8;7-1-4-10-5(2-8)12-6(3-9)11-4/h2-6H,1H3;1-3H2
InChIKeyBNTASKGLECOSCX-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.98
Rot. Bonds4

About 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine

1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine (PubChem CID 70137154) has the molecular formula C14H14Cl3N3O and a molecular weight of 346.65 g/mol. Its IUPAC name is 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine
PubChem CID70137154
Molecular FormulaC14H14Cl3N3O
Molecular Weight346.65 g/mol
Exact Mass345.02
IUPAC Name1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine
SMILESCC(=O)c1ccccc1.ClCc1nc(CCl)nc(CCl)n1
InChIInChI=1S/C8H8O.C6H6Cl3N3/c1-7(9)8-5-3-2-4-6-8;7-1-4-10-5(2-8)12-6(3-9)11-4/h2-6H,1H3;1-3H2
InChIKeyBNTASKGLECOSCX-UHFFFAOYSA-N
XLogP3.98
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.98
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

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CID 173404741
CID 173404741
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Frequently Asked Questions

What is the IUPAC name of 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine?
The IUPAC name of 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine (CID 70137154) is 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine.
What is the SMILES notation for 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine?
The canonical SMILES for 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine is CC(=O)c1ccccc1.ClCc1nc(CCl)nc(CCl)n1.
What is the InChIKey of 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine?
The InChIKey is BNTASKGLECOSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C6H6Cl3N3/c1-7(9)8-5-3-2-4-6-8;7-1-4-10-5(2-8)12-6(3-9)11-4/h2-6H,1H3;1-3H2.
What are the key properties of 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine?
1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine has a molecular weight of 346.65 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanone;2,4,6-tris(chloromethyl)-1,3,5-triazine is sourced from PubChem (CID 70137154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).