3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid

C13H16BrFO2 — CID 117488114

IUPAC3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cc(Br)c(F)c(CC(C)(C)C(=O)O)c1C
InChIInChI=1S/C13H16BrFO2/c1-7-5-10(14)11(15)9(8(7)2)6-13(3,4)12(16)17/h5H,6H2,1-4H3,(H,16,17)
InChIKeyCFVUMLUJSQKTAB-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.86
Rot. Bonds3

About 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid

3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117488114) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117488114
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cc(Br)c(F)c(CC(C)(C)C(=O)O)c1C
InChIInChI=1S/C13H16BrFO2/c1-7-5-10(14)11(15)9(8(7)2)6-13(3,4)12(16)17/h5H,6H2,1-4H3,(H,16,17)
InChIKeyCFVUMLUJSQKTAB-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117379069
3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117466889
3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117353387
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
CID 117420467
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
3-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439277
3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid
CID 117468277
3-(5-ethyl-2,3-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117341037
3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid
CID 117357574
2-(3-bromo-2,6-difluoro-5-methylphenyl)ethanol
CID 117380280
2-(2-fluoro-3,5,6-trimethylphenyl)acetic acid
CID 84773961
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid (CID 117488114) is 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid is Cc1cc(Br)c(F)c(CC(C)(C)C(=O)O)c1C.
What is the InChIKey of 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is CFVUMLUJSQKTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-7-5-10(14)11(15)9(8(7)2)6-13(3,4)12(16)17/h5H,6H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid?
3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 303.17 g/mol, XLogP of 3.86, 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-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117488114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).