[3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate

C17H14BrF3O4 — CID 122645418

IUPAC[3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C17H14BrF3O4/c1-10-6-7-15(12(8-10)17(19,20)21)24-9-11-13(18)4-3-5-14(11)25-16(22)23-2/h3-8H,9H2,1-2H3
InChIKeyUZFKHEPOJSLINA-UHFFFAOYSA-N
MW419.19 g/mol
LogP5.50
Rot. Bonds4

About [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate

[3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate (PubChem CID 122645418) has the molecular formula C17H14BrF3O4 and a molecular weight of 419.19 g/mol. Its IUPAC name is [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
PubChem CID122645418
Molecular FormulaC17H14BrF3O4
Molecular Weight419.19 g/mol
Exact Mass418.00
IUPAC Name[3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C17H14BrF3O4/c1-10-6-7-15(12(8-10)17(19,20)21)24-9-11-13(18)4-3-5-14(11)25-16(22)23-2/h3-8H,9H2,1-2H3
InChIKeyUZFKHEPOJSLINA-UHFFFAOYSA-N
XLogP5.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.19
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The IUPAC name of [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate (CID 122645418) is [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate is COC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C(F)(F)F.
What is the InChIKey of [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The InChIKey is UZFKHEPOJSLINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3O4/c1-10-6-7-15(12(8-10)17(19,20)21)24-9-11-13(18)4-3-5-14(11)25-16(22)23-2/h3-8H,9H2,1-2H3.
What are the key properties of [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
[3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate has a molecular weight of 419.19 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122645418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).