[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate

C18H15BrClF3O4 — CID 122626825

IUPAC[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(Br)cccc2OC(=O)OC)cc1Cl
InChIInChI=1S/C18H15BrClF3O4/c1-3-10-7-12(18(21,22)23)16(8-14(10)20)26-9-11-13(19)5-4-6-15(11)27-17(24)25-2/h4-8H,3,9H2,1-2H3
InChIKeyAKEXOPRSQBXOOT-UHFFFAOYSA-N
MW467.67 g/mol
LogP6.41
Rot. Bonds5

About [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate

[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate (PubChem CID 122626825) has the molecular formula C18H15BrClF3O4 and a molecular weight of 467.67 g/mol. Its IUPAC name is [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
PubChem CID122626825
Molecular FormulaC18H15BrClF3O4
Molecular Weight467.67 g/mol
Exact Mass465.98
IUPAC Name[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(Br)cccc2OC(=O)OC)cc1Cl
InChIInChI=1S/C18H15BrClF3O4/c1-3-10-7-12(18(21,22)23)16(8-14(10)20)26-9-11-13(19)5-4-6-15(11)27-17(24)25-2/h4-8H,3,9H2,1-2H3
InChIKeyAKEXOPRSQBXOOT-UHFFFAOYSA-N
XLogP6.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.67
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-Chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122626497
[2-[(5-Chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
CID 122626623
[3-Bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122626704
[3-Bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
CID 122626805
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] methyl carbonate
CID 122626816
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122626817
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
CID 122626822
[2-[[5-Chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
CID 122626826
[3-Bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
CID 122645418
[3-Chloro-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate
CID 122645447
[3-Bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate
CID 122645465
[3-Bromo-2-[(2,5-difluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645472

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The IUPAC name of [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate (CID 122626825) is [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate is CCc1cc(C(F)(F)F)c(OCc2c(Br)cccc2OC(=O)OC)cc1Cl.
What is the InChIKey of [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
The InChIKey is AKEXOPRSQBXOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3O4/c1-3-10-7-12(18(21,22)23)16(8-14(10)20)26-9-11-13(19)5-4-6-15(11)27-17(24)25-2/h4-8H,3,9H2,1-2H3.
What are the key properties of [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate?
[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate has a molecular weight of 467.67 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122626825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).