3-(3-bromo-2,4-difluorophenyl)propanoic acid

C9H7BrF2O2 — CID 84807517

IUPAC3-(3-bromo-2,4-difluorophenyl)propanoic acid
SMILESO=C(O)CCc1ccc(F)c(Br)c1F
InChIInChI=1S/C9H7BrF2O2/c10-8-6(11)3-1-5(9(8)12)2-4-7(13)14/h1,3H,2,4H2,(H,13,14)
InChIKeyGDWVQNFBGTXOSR-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.74
Rot. Bonds3

About 3-(3-bromo-2,4-difluorophenyl)propanoic acid

3-(3-bromo-2,4-difluorophenyl)propanoic acid (PubChem CID 84807517) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is 3-(3-bromo-2,4-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2,4-difluorophenyl)propanoic acid
PubChem CID84807517
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Name3-(3-bromo-2,4-difluorophenyl)propanoic acid
SMILESO=C(O)CCc1ccc(F)c(Br)c1F
InChIInChI=1S/C9H7BrF2O2/c10-8-6(11)3-1-5(9(8)12)2-4-7(13)14/h1,3H,2,4H2,(H,13,14)
InChIKeyGDWVQNFBGTXOSR-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-4-fluoro-2-hydroxyphenyl)butanoic acid
CID 83904447
2-(3-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900309
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
2,3-dibromo-4-(2-carboxyethyl)benzoic acid
CID 141168899
3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid
CID 134622221
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
3-bromo-1-ethyl-2,4-difluorobenzene
CID 126670968
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
CID 117476279
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,4-difluorophenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-2,4-difluorophenyl)propanoic acid (CID 84807517) is 3-(3-bromo-2,4-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-2,4-difluorophenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-2,4-difluorophenyl)propanoic acid is O=C(O)CCc1ccc(F)c(Br)c1F.
What is the InChIKey of 3-(3-bromo-2,4-difluorophenyl)propanoic acid?
The InChIKey is GDWVQNFBGTXOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c10-8-6(11)3-1-5(9(8)12)2-4-7(13)14/h1,3H,2,4H2,(H,13,14).
What are the key properties of 3-(3-bromo-2,4-difluorophenyl)propanoic acid?
3-(3-bromo-2,4-difluorophenyl)propanoic acid has a molecular weight of 265.05 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,4-difluorophenyl)propanoic acid is sourced from PubChem (CID 84807517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).