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

C19H18BrF3O3 — CID 122626751

IUPAC[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1C(F)(F)F
InChIInChI=1S/C19H18BrF3O3/c1-3-12-8-9-17(14(10-12)19(21,22)23)25-11-13-15(20)6-5-7-16(13)26-18(24)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyORPAQUJDSKHURS-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.92
Rot. Bonds6

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

[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate (PubChem CID 122626751) has the molecular formula C19H18BrF3O3 and a molecular weight of 431.25 g/mol. Its IUPAC name is [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
PubChem CID122626751
Molecular FormulaC19H18BrF3O3
Molecular Weight431.25 g/mol
Exact Mass430.04
IUPAC Name[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1C(F)(F)F
InChIInChI=1S/C19H18BrF3O3/c1-3-12-8-9-17(14(10-12)19(21,22)23)25-11-13-15(20)6-5-7-16(13)26-18(24)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyORPAQUJDSKHURS-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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] propanoate?
The IUPAC name of [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate (CID 122626751) is [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1C(F)(F)F.
What is the InChIKey of [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The InChIKey is ORPAQUJDSKHURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3O3/c1-3-12-8-9-17(14(10-12)19(21,22)23)25-11-13-15(20)6-5-7-16(13)26-18(24)4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate has a molecular weight of 431.25 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate is sourced from PubChem (CID 122626751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).