3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid

C11H11BrClFO2 — CID 117494264

IUPAC3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(Br)ccc(Cl)c1F
InChIInChI=1S/C11H11BrClFO2/c1-11(2,5-8(15)16)9-6(12)3-4-7(13)10(9)14/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyWMSGBGLLTMWRIJ-UHFFFAOYSA-N
MW309.56 g/mol
LogP3.99
Rot. Bonds3

About 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid

3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid (PubChem CID 117494264) has the molecular formula C11H11BrClFO2 and a molecular weight of 309.56 g/mol. Its IUPAC name is 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
PubChem CID117494264
Molecular FormulaC11H11BrClFO2
Molecular Weight309.56 g/mol
Exact Mass307.96
IUPAC Name3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(Br)ccc(Cl)c1F
InChIInChI=1S/C11H11BrClFO2/c1-11(2,5-8(15)16)9-6(12)3-4-7(13)10(9)14/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyWMSGBGLLTMWRIJ-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
CID 117492121
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
CID 117487535
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117460212
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906
6-bromo-3-chloro-2-fluorobenzoyl chloride
CID 83409619

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid (CID 117494264) is 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1c(Br)ccc(Cl)c1F.
What is the InChIKey of 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid?
The InChIKey is WMSGBGLLTMWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFO2/c1-11(2,5-8(15)16)9-6(12)3-4-7(13)10(9)14/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid?
3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid has a molecular weight of 309.56 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117494264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).