[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate

C18H16BrF3O4 — CID 122649821

IUPAC[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate
SMILESCCc1cc(C(F)F)c(OCc2c(Br)cccc2OC(=O)OC)cc1F
InChIInChI=1S/C18H16BrF3O4/c1-3-10-7-11(17(21)22)16(8-14(10)20)25-9-12-13(19)5-4-6-15(12)26-18(23)24-2/h4-8,17H,3,9H2,1-2H3
InChIKeyYBJZMFLKADCUGR-UHFFFAOYSA-N
MW433.22 g/mol
LogP5.81
Rot. Bonds6

About [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate

[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate (PubChem CID 122649821) has the molecular formula C18H16BrF3O4 and a molecular weight of 433.22 g/mol. Its IUPAC name is [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate
PubChem CID122649821
Molecular FormulaC18H16BrF3O4
Molecular Weight433.22 g/mol
Exact Mass432.02
IUPAC Name[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate
SMILESCCc1cc(C(F)F)c(OCc2c(Br)cccc2OC(=O)OC)cc1F
InChIInChI=1S/C18H16BrF3O4/c1-3-10-7-11(17(21)22)16(8-14(10)20)25-9-12-13(19)5-4-6-15(12)26-18(23)24-2/h4-8,17H,3,9H2,1-2H3
InChIKeyYBJZMFLKADCUGR-UHFFFAOYSA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.22
LogP ≤ 55.81
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-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649370
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126588187
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645423

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate?
The IUPAC name of [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate (CID 122649821) is [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate is CCc1cc(C(F)F)c(OCc2c(Br)cccc2OC(=O)OC)cc1F.
What is the InChIKey of [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate?
The InChIKey is YBJZMFLKADCUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3O4/c1-3-10-7-11(17(21)22)16(8-14(10)20)25-9-12-13(19)5-4-6-15(12)26-18(23)24-2/h4-8,17H,3,9H2,1-2H3.
What are the key properties of [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate?
[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate has a molecular weight of 433.22 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122649821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).