[2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate

C17H12BrClF4O3 — CID 122626652

IUPAC[2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(F)cc1Br
InChIInChI=1S/C17H12BrClF4O3/c1-2-16(24)26-14-5-3-4-10(17(21,22)23)9(14)8-25-15-7-12(19)13(20)6-11(15)18/h3-7H,2,8H2,1H3
InChIKeyCROBOVMTLAHLRH-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.15
Rot. Bonds5

About [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate

[2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate (PubChem CID 122626652) has the molecular formula C17H12BrClF4O3 and a molecular weight of 455.63 g/mol. Its IUPAC name is [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
PubChem CID122626652
Molecular FormulaC17H12BrClF4O3
Molecular Weight455.63 g/mol
Exact Mass453.96
IUPAC Name[2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(F)cc1Br
InChIInChI=1S/C17H12BrClF4O3/c1-2-16(24)26-14-5-3-4-10(17(21,22)23)9(14)8-25-15-7-12(19)13(20)6-11(15)18/h3-7H,2,8H2,1H3
InChIKeyCROBOVMTLAHLRH-UHFFFAOYSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The IUPAC name of [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate (CID 122626652) is [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate is CCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(F)cc1Br.
What is the InChIKey of [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The InChIKey is CROBOVMTLAHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF4O3/c1-2-16(24)26-14-5-3-4-10(17(21,22)23)9(14)8-25-15-7-12(19)13(20)6-11(15)18/h3-7H,2,8H2,1H3.
What are the key properties of [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
[2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate has a molecular weight of 455.63 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate is sourced from PubChem (CID 122626652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).