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

C18H16BrF3O4 — CID 122626805

IUPAC[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
SMILESCCc1ccc(OCc2c(Br)cccc2OC(=O)OC)c(C(F)(F)F)c1
InChIInChI=1S/C18H16BrF3O4/c1-3-11-7-8-16(13(9-11)18(20,21)22)25-10-12-14(19)5-4-6-15(12)26-17(23)24-2/h4-9H,3,10H2,1-2H3
InChIKeyYWFSTWKRWFXBDE-UHFFFAOYSA-N
MW433.22 g/mol
LogP5.75
Rot. Bonds5

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

[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate (PubChem CID 122626805) has the molecular formula C18H16BrF3O4 and a molecular weight of 433.22 g/mol. Its IUPAC name is [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
PubChem CID122626805
Molecular FormulaC18H16BrF3O4
Molecular Weight433.22 g/mol
Exact Mass432.02
IUPAC Name[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
SMILESCCc1ccc(OCc2c(Br)cccc2OC(=O)OC)c(C(F)(F)F)c1
InChIInChI=1S/C18H16BrF3O4/c1-3-11-7-8-16(13(9-11)18(20,21)22)25-10-12-14(19)5-4-6-15(12)26-17(23)24-2/h4-9H,3,10H2,1-2H3
InChIKeyYWFSTWKRWFXBDE-UHFFFAOYSA-N
XLogP5.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.22
LogP ≤ 55.75
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-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The IUPAC name of [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate (CID 122626805) is [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate is CCc1ccc(OCc2c(Br)cccc2OC(=O)OC)c(C(F)(F)F)c1.
What is the InChIKey of [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The InChIKey is YWFSTWKRWFXBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3O4/c1-3-11-7-8-16(13(9-11)18(20,21)22)25-10-12-14(19)5-4-6-15(12)26-17(23)24-2/h4-9H,3,10H2,1-2H3.
What are the key properties of [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate has a molecular weight of 433.22 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122626805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).