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

C13H15BrClFO3 — CID 70458510

IUPAC2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid
SMILESO=C(O)C(Cl)(Br)CCCCOCc1ccc(F)cc1
InChIInChI=1S/C13H15BrClFO3/c14-13(15,12(17)18)7-1-2-8-19-9-10-3-5-11(16)6-4-10/h3-6H,1-2,7-9H2,(H,17,18)
InChIKeyNPSVGLJZTQGFHT-UHFFFAOYSA-N
MW353.62 g/mol
LogP3.93
Rot. Bonds8

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

2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid (PubChem CID 70458510) has the molecular formula C13H15BrClFO3 and a molecular weight of 353.62 g/mol. Its IUPAC name is 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid.

Molecular Properties

Compound Name2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid
PubChem CID70458510
Molecular FormulaC13H15BrClFO3
Molecular Weight353.62 g/mol
Exact Mass351.99
IUPAC Name2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid
SMILESO=C(O)C(Cl)(Br)CCCCOCc1ccc(F)cc1
InChIInChI=1S/C13H15BrClFO3/c14-13(15,12(17)18)7-1-2-8-19-9-10-3-5-11(16)6-4-10/h3-6H,1-2,7-9H2,(H,17,18)
InChIKeyNPSVGLJZTQGFHT-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.62
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid?
The IUPAC name of 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid (CID 70458510) is 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid.
What is the SMILES notation for 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid?
The canonical SMILES for 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid is O=C(O)C(Cl)(Br)CCCCOCc1ccc(F)cc1.
What is the InChIKey of 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid?
The InChIKey is NPSVGLJZTQGFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO3/c14-13(15,12(17)18)7-1-2-8-19-9-10-3-5-11(16)6-4-10/h3-6H,1-2,7-9H2,(H,17,18).
What are the key properties of 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid?
2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid has a molecular weight of 353.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-6-[(4-fluorophenyl)methoxy]hexanoic acid is sourced from PubChem (CID 70458510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).