4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid

C11H12BrClO2 — CID 103440161

IUPAC4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid
SMILESCc1ccc(C(Cl)CCC(=O)O)c(Br)c1
InChIInChI=1S/C11H12BrClO2/c1-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,14,15)
InChIKeyNNMQARMCIFPZTM-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.90
Rot. Bonds4

About 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid

4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid (PubChem CID 103440161) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid
PubChem CID103440161
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid
SMILESCc1ccc(C(Cl)CCC(=O)O)c(Br)c1
InChIInChI=1S/C11H12BrClO2/c1-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,14,15)
InChIKeyNNMQARMCIFPZTM-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
CID 103440278
3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
CID 82305003
4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82120212
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
4-(3-bromophenyl)-4-chlorobutanoic acid
CID 103440218
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216029
3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid
CID 82760976

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid?
The IUPAC name of 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid (CID 103440161) is 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid is Cc1ccc(C(Cl)CCC(=O)O)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid?
The InChIKey is NNMQARMCIFPZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-3,6,10H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid?
4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid has a molecular weight of 291.57 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid is sourced from PubChem (CID 103440161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).