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

C9H7BrClFO2 — CID 84812174

IUPAC3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
SMILESO=C(O)CCc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C9H7BrClFO2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h2-3H,1,4H2,(H,13,14)
InChIKeyONTOKOXIFJHSEO-UHFFFAOYSA-N
MW281.51 g/mol
LogP3.26
Rot. Bonds3

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

3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid (PubChem CID 84812174) has the molecular formula C9H7BrClFO2 and a molecular weight of 281.51 g/mol. Its IUPAC name is 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
PubChem CID84812174
Molecular FormulaC9H7BrClFO2
Molecular Weight281.51 g/mol
Exact Mass279.93
IUPAC Name3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
SMILESO=C(O)CCc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C9H7BrClFO2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h2-3H,1,4H2,(H,13,14)
InChIKeyONTOKOXIFJHSEO-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic 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-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 127018913
2-(3-bromo-6-chloro-2-fluorophenyl)ethanol
CID 69129583
3-(3-bromo-2-chloro-6-fluorophenyl)propanoic acid
CID 117452025
3-(3-bromo-6-chloro-2-fluorophenyl)propanal
CID 117418213
3-(6-bromo-2-fluoro-3-hydroxyphenyl)propanoic acid
CID 84807152
1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one
CID 84807672
1-bromo-4-chloro-2-fluoro-3-(3-fluoropropyl)benzene
CID 69129955
4-(4-bromo-2-chloro-3-fluorophenyl)butanoic acid
CID 117476280
3-(3-bromo-6-fluoro-2-hydroxyphenyl)propanoic acid
CID 84710938
N-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 84804790
4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
CID 117476279

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid (CID 84812174) is 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid is O=C(O)CCc1c(Cl)ccc(Br)c1F.
What is the InChIKey of 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid?
The InChIKey is ONTOKOXIFJHSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h2-3H,1,4H2,(H,13,14).
What are the key properties of 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid?
3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid has a molecular weight of 281.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 84812174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).