1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate

C13H13F3O4Se — CID 164622133

IUPAC1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCCC[Se]C(F)(F)F
InChIInChI=1S/C13H13F3O4Se/c1-19-11(17)9-5-2-3-6-10(9)12(18)20-7-4-8-21-13(14,15)16/h2-3,5-6H,4,7-8H2,1H3
InChIKeyHLFQIZUGKPGBRR-UHFFFAOYSA-N
MW369.20 g/mol
LogP2.66
Rot. Bonds6

About 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate

1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate (PubChem CID 164622133) has the molecular formula C13H13F3O4Se and a molecular weight of 369.20 g/mol. Its IUPAC name is 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate
PubChem CID164622133
Molecular FormulaC13H13F3O4Se
Molecular Weight369.20 g/mol
Exact Mass369.99
IUPAC Name1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCCC[Se]C(F)(F)F
InChIInChI=1S/C13H13F3O4Se/c1-19-11(17)9-5-2-3-6-10(9)12(18)20-7-4-8-21-13(14,15)16/h2-3,5-6H,4,7-8H2,1H3
InChIKeyHLFQIZUGKPGBRR-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 159490005
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dibutyl benzene-1,2-dicarboxylate
CID 69108201
CID 172705473
CID 172705473
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate (CID 164622133) is 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCCC[Se]C(F)(F)F.
What is the InChIKey of 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate?
The InChIKey is HLFQIZUGKPGBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4Se/c1-19-11(17)9-5-2-3-6-10(9)12(18)20-7-4-8-21-13(14,15)16/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate?
1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate has a molecular weight of 369.20 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-[3-(trifluoromethylselanyl)propyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 164622133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).