3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid

C11H13BrClNO2 — CID 79392052

IUPAC3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(Br)cc1Cl)C(C)C(=O)O
InChIInChI=1S/C11H13BrClNO2/c1-6(11(15)16)7(2)14-10-4-3-8(12)5-9(10)13/h3-7,14H,1-2H3,(H,15,16)
InChIKeyXBBNPBHFAYLQHY-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.62
Rot. Bonds4

About 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid

3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid (PubChem CID 79392052) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid
PubChem CID79392052
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(Br)cc1Cl)C(C)C(=O)O
InChIInChI=1S/C11H13BrClNO2/c1-6(11(15)16)7(2)14-10-4-3-8(12)5-9(10)13/h3-7,14H,1-2H3,(H,15,16)
InChIKeyXBBNPBHFAYLQHY-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-chloro-N-(3-methylbutan-2-yl)aniline
CID 43168155
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-(4-bromo-2-chlorophenyl)-2-methylbutanoic acid
CID 130917890
3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid
CID 107635004
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
4-[1-(4-bromo-2-chloroanilino)ethyl]phenol
CID 43347292
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
CID 107710545
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid (CID 79392052) is 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid is CC(Nc1ccc(Br)cc1Cl)C(C)C(=O)O.
What is the InChIKey of 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid?
The InChIKey is XBBNPBHFAYLQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-6(11(15)16)7(2)14-10-4-3-8(12)5-9(10)13/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid?
3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid has a molecular weight of 306.59 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 79392052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).