2-(2-bromo-4,5-difluorophenyl)butanoic acid

C10H9BrF2O2 — CID 130134766

IUPAC2-(2-bromo-4,5-difluorophenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(F)c(F)cc1Br
InChIInChI=1S/C10H9BrF2O2/c1-2-5(10(14)15)6-3-8(12)9(13)4-7(6)11/h3-5H,2H2,1H3,(H,14,15)
InChIKeyOJQHUOYNPXBVCB-UHFFFAOYSA-N
MW279.08 g/mol
LogP3.31
Rot. Bonds3

About 2-(2-bromo-4,5-difluorophenyl)butanoic acid

2-(2-bromo-4,5-difluorophenyl)butanoic acid (PubChem CID 130134766) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is 2-(2-bromo-4,5-difluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-difluorophenyl)butanoic acid
PubChem CID130134766
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Name2-(2-bromo-4,5-difluorophenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(F)c(F)cc1Br
InChIInChI=1S/C10H9BrF2O2/c1-2-5(10(14)15)6-3-8(12)9(13)4-7(6)11/h3-5H,2H2,1H3,(H,14,15)
InChIKeyOJQHUOYNPXBVCB-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2,5-difluorophenyl)butanoic acid
CID 84811511
2-(4,5-difluoro-2-methoxyphenyl)butanoic acid
CID 84793557
2-(2,3,5,6-tetrafluorophenyl)butanoic acid
CID 130134734
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
2-(4-bromo-3-fluoro-5-hydroxyphenyl)butanoic acid
CID 84811137
2-(2-bromo-4,5-difluorophenyl)-2-cyclopropylacetic acid
CID 175669167
2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid
CID 84789733
2-(3-bromo-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84811131
3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
CID 84684316
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
2-(4-bromo-3,5-dimethylphenyl)butanoic acid
CID 84809315

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-difluorophenyl)butanoic acid?
The IUPAC name of 2-(2-bromo-4,5-difluorophenyl)butanoic acid (CID 130134766) is 2-(2-bromo-4,5-difluorophenyl)butanoic acid.
What is the SMILES notation for 2-(2-bromo-4,5-difluorophenyl)butanoic acid?
The canonical SMILES for 2-(2-bromo-4,5-difluorophenyl)butanoic acid is CCC(C(=O)O)c1cc(F)c(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-difluorophenyl)butanoic acid?
The InChIKey is OJQHUOYNPXBVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c1-2-5(10(14)15)6-3-8(12)9(13)4-7(6)11/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of 2-(2-bromo-4,5-difluorophenyl)butanoic acid?
2-(2-bromo-4,5-difluorophenyl)butanoic acid has a molecular weight of 279.08 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-difluorophenyl)butanoic acid is sourced from PubChem (CID 130134766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).