bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate

C13H15BrClFO3 — CID 88680428

IUPACbromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate
SMILESO=C(OBr)C(Cl)CCCCOCc1ccc(F)cc1
InChIInChI=1S/C13H15BrClFO3/c14-19-13(17)12(15)3-1-2-8-18-9-10-4-6-11(16)7-5-10/h4-7,12H,1-3,8-9H2
InChIKeyLREUKTXLPQMNML-UHFFFAOYSA-N
MW353.62 g/mol
LogP3.97
Rot. Bonds8

About bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate

bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate (PubChem CID 88680428) has the molecular formula C13H15BrClFO3 and a molecular weight of 353.62 g/mol. Its IUPAC name is bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate.

Molecular Properties

Compound Namebromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate
PubChem CID88680428
Molecular FormulaC13H15BrClFO3
Molecular Weight353.62 g/mol
Exact Mass351.99
IUPAC Namebromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate
SMILESO=C(OBr)C(Cl)CCCCOCc1ccc(F)cc1
InChIInChI=1S/C13H15BrClFO3/c14-19-13(17)12(15)3-1-2-8-18-9-10-4-6-11(16)7-5-10/h4-7,12H,1-3,8-9H2
InChIKeyLREUKTXLPQMNML-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.62
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate?
The IUPAC name of bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate (CID 88680428) is bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate.
What is the SMILES notation for bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate?
The canonical SMILES for bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate is O=C(OBr)C(Cl)CCCCOCc1ccc(F)cc1.
What is the InChIKey of bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate?
The InChIKey is LREUKTXLPQMNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO3/c14-19-13(17)12(15)3-1-2-8-18-9-10-4-6-11(16)7-5-10/h4-7,12H,1-3,8-9H2.
What are the key properties of bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate?
bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate has a molecular weight of 353.62 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2-chloro-6-[(4-fluorophenyl)methoxy]hexanoate is sourced from PubChem (CID 88680428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).