2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid

C13H16BrFO3 — CID 171078157

IUPAC2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid
SMILESCC(CCCCO)(C(=O)O)c1cccc(Br)c1F
InChIInChI=1S/C13H16BrFO3/c1-13(12(17)18,7-2-3-8-16)9-5-4-6-10(14)11(9)15/h4-6,16H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyURYLLOZURGTGJK-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.09
Rot. Bonds6

About 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid

2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid (PubChem CID 171078157) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid.

Molecular Properties

Compound Name2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid
PubChem CID171078157
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Name2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid
SMILESCC(CCCCO)(C(=O)O)c1cccc(Br)c1F
InChIInChI=1S/C13H16BrFO3/c1-13(12(17)18,7-2-3-8-16)9-5-4-6-10(14)11(9)15/h4-6,16H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyURYLLOZURGTGJK-UHFFFAOYSA-N
XLogP3.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid?
The IUPAC name of 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid (CID 171078157) is 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid.
What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid?
The canonical SMILES for 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid is CC(CCCCO)(C(=O)O)c1cccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid?
The InChIKey is URYLLOZURGTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-13(12(17)18,7-2-3-8-16)9-5-4-6-10(14)11(9)15/h4-6,16H,2-3,7-8H2,1H3,(H,17,18).
What are the key properties of 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid?
2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid has a molecular weight of 319.17 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorophenyl)-6-hydroxy-2-methylhexanoic acid is sourced from PubChem (CID 171078157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).