3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid

C11H13BrClNO2 — CID 103479091

IUPAC3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1cccc(Cl)c1Br)C(=O)O
InChIInChI=1S/C11H13BrClNO2/c1-11(2,10(15)16)6-14-8-5-3-4-7(13)9(8)12/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyBLVCNOMIOGWSIP-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.63
Rot. Bonds4

About 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid

3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid (PubChem CID 103479091) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid
PubChem CID103479091
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1cccc(Cl)c1Br)C(=O)O
InChIInChI=1S/C11H13BrClNO2/c1-11(2,10(15)16)6-14-8-5-3-4-7(13)9(8)12/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyBLVCNOMIOGWSIP-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
CID 103478689
2,2-dimethyl-3-(naphthalen-1-ylamino)propanoic acid
CID 79629217
methyl 3-(2-bromo-3-chloroanilino)propanoate
CID 103479005
3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 103480805
N-(2-bromo-3-chlorophenyl)-2-methoxy-2-methylpropanamide
CID 103479902
N-(2-bromo-3-chlorophenyl)-2-methylsulfanylacetamide
CID 103479840
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid
CID 103480482
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024
3-[2-(dimethylamino)anilino]-2,2-dimethylpropanoic acid
CID 106759821
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid (CID 103479091) is 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid is CC(C)(CNc1cccc(Cl)c1Br)C(=O)O.
What is the InChIKey of 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid?
The InChIKey is BLVCNOMIOGWSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-11(2,10(15)16)6-14-8-5-3-4-7(13)9(8)12/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid?
3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid has a molecular weight of 306.59 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 103479091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).