3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid

C10H10BrFO2 — CID 84710392

IUPAC3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)cc(Br)c1F
InChIInChI=1S/C10H10BrFO2/c1-6-4-7(2-3-9(13)14)5-8(11)10(6)12/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyCOCJDASVTGMENG-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.91
Rot. Bonds3

About 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid

3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid (PubChem CID 84710392) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
PubChem CID84710392
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)cc(Br)c1F
InChIInChI=1S/C10H10BrFO2/c1-6-4-7(2-3-9(13)14)5-8(11)10(6)12/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyCOCJDASVTGMENG-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 84714116
4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
CID 117466926
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
CID 117435012
3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
CID 84710394
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid (CID 84710392) is 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid is Cc1cc(CCC(=O)O)cc(Br)c1F.
What is the InChIKey of 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid?
The InChIKey is COCJDASVTGMENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-6-4-7(2-3-9(13)14)5-8(11)10(6)12/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid?
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid has a molecular weight of 261.09 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid is sourced from PubChem (CID 84710392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).