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

C13H7Cl6N3O2 — CID 14572905

IUPACmethyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C13H7Cl6N3O2/c1-24-9(23)7-4-2-3-6(5-7)8-20-10(12(14,15)16)22-11(21-8)13(17,18)19/h2-5H,1H3
InChIKeySTQVNUGBZXDIBK-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.98
Rot. Bonds2

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

methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 14572905) has the molecular formula C13H7Cl6N3O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
PubChem CID14572905
Molecular FormulaC13H7Cl6N3O2
Molecular Weight449.94 g/mol
Exact Mass446.87
IUPAC Namemethyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C13H7Cl6N3O2/c1-24-9(23)7-4-2-3-6(5-7)8-20-10(12(14,15)16)22-11(21-8)13(17,18)19/h2-5H,1H3
InChIKeySTQVNUGBZXDIBK-UHFFFAOYSA-N
XLogP4.98
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid
CID 89198463
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate
CID 134914814
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
CID 56858913
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (CID 14572905) is methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is COC(=O)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The InChIKey is STQVNUGBZXDIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl6N3O2/c1-24-9(23)7-4-2-3-6(5-7)8-20-10(12(14,15)16)22-11(21-8)13(17,18)19/h2-5H,1H3.
What are the key properties of methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 449.94 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 14572905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).