3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid

C12H14BrFO2 — CID 117466920

IUPAC3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
SMILESCCc1cc(CC(C)C(=O)O)cc(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-3-9-5-8(4-7(2)12(15)16)6-10(13)11(9)14/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyFBWYIMNRCRCJIL-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.41
Rot. Bonds4

About 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid

3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 117466920) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
PubChem CID117466920
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
SMILESCCc1cc(CC(C)C(=O)O)cc(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-3-9-5-8(4-7(2)12(15)16)6-10(13)11(9)14/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyFBWYIMNRCRCJIL-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 84714116
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117490387
4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
CID 117466926
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
2-(3-bromo-5-ethyl-2-fluorophenyl)propanoic acid
CID 117439532
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
1-(3-bromo-5-ethyl-4-fluorophenyl)ethanone
CID 117363982
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
1-(3-bromo-5-ethyl-4-fluorophenyl)ethanamine
CID 117367070
3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride
CID 157324611
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741890

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid (CID 117466920) is 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid is CCc1cc(CC(C)C(=O)O)cc(Br)c1F.
What is the InChIKey of 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is FBWYIMNRCRCJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-3-9-5-8(4-7(2)12(15)16)6-10(13)11(9)14/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid?
3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 289.14 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117466920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).