3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid

C11H12BrClO2 — CID 117471072

IUPAC3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12BrClO2/c1-11(2,10(14)15)6-7-5-8(12)3-4-9(7)13/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyNGXISMDQRXYIIL-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.76
Rot. Bonds3

About 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid

3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid (PubChem CID 117471072) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
PubChem CID117471072
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12BrClO2/c1-11(2,10(14)15)6-7-5-8(12)3-4-9(7)13/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyNGXISMDQRXYIIL-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
2-(4-bromo-2-chlorophenyl)-2-methylpropanoic acid
CID 83745261
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117411418
tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate
CID 113357709
(5-bromo-2-chlorophenyl)methanesulfinic acid
CID 174598846
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117195254
3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 113471098
5-bromo-N-(1-bromo-2-methylbutan-2-yl)-2-chlorobenzamide
CID 114314430

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid (CID 117471072) is 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc(Br)ccc1Cl)C(=O)O.
What is the InChIKey of 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is NGXISMDQRXYIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-11(2,10(14)15)6-7-5-8(12)3-4-9(7)13/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid?
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 291.57 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117471072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).