2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid

C11H12BrClO2 — CID 58222118

IUPAC2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid
SMILESCCC(Cc1cc(Cl)ccc1Br)C(=O)O
InChIInChI=1S/C11H12BrClO2/c1-2-7(11(14)15)5-8-6-9(13)3-4-10(8)12/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKeyFNSOGNGEPFURQC-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.76
Rot. Bonds4

About 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid

2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid (PubChem CID 58222118) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid
PubChem CID58222118
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid
SMILESCCC(Cc1cc(Cl)ccc1Br)C(=O)O
InChIInChI=1S/C11H12BrClO2/c1-2-7(11(14)15)5-8-6-9(13)3-4-10(8)12/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKeyFNSOGNGEPFURQC-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-5-chlorophenyl)propan-2-ol
CID 117377789
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
CID 120687050
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793090
2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 114851068
3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 58222122
2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60794341
4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid
CID 103052246
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
CID 60999984
3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one
CID 65323268
2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
CID 107986601

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid?
The IUPAC name of 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid (CID 58222118) is 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid is CCC(Cc1cc(Cl)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid?
The InChIKey is FNSOGNGEPFURQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-2-7(11(14)15)5-8-6-9(13)3-4-10(8)12/h3-4,6-7H,2,5H2,1H3,(H,14,15).
What are the key properties of 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid?
2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid has a molecular weight of 291.57 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid is sourced from PubChem (CID 58222118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).