3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid

C12H14BrFO2 — CID 117466931

IUPAC3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(CCC(=O)O)cc(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-7(2)9-5-8(3-4-11(15)16)6-10(13)12(9)14/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyPLXHZWGCRWJOSD-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.73
Rot. Bonds4

About 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid

3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid (PubChem CID 117466931) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
PubChem CID117466931
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(CCC(=O)O)cc(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-7(2)9-5-8(3-4-11(15)16)6-10(13)12(9)14/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyPLXHZWGCRWJOSD-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid
CID 102100748
4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
CID 117466926
2-(3-bromo-5-ethyl-2-fluorophenyl)propanoic acid
CID 117439532
2-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-hydroxyacetic acid
CID 117470016
4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid
CID 117488099
3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
CID 84710394
1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117465073
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid (CID 117466931) is 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid is CC(C)c1cc(CCC(=O)O)cc(Br)c1F.
What is the InChIKey of 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid?
The InChIKey is PLXHZWGCRWJOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-7(2)9-5-8(3-4-11(15)16)6-10(13)12(9)14/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid?
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid has a molecular weight of 289.14 g/mol, XLogP of 3.73, 4 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-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117466931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).