2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid

C11H12BrClO2 — CID 134627858

IUPAC2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Br)c(CCCCl)c1
InChIInChI=1S/C11H12BrClO2/c12-10-4-3-8(7-11(14)15)6-9(10)2-1-5-13/h3-4,6H,1-2,5,7H2,(H,14,15)
InChIKeyKQRKLPQPZPCMAH-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid

2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid (PubChem CID 134627858) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
PubChem CID134627858
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Br)c(CCCCl)c1
InChIInChI=1S/C11H12BrClO2/c12-10-4-3-8(7-11(14)15)6-9(10)2-1-5-13/h3-4,6H,1-2,5,7H2,(H,14,15)
InChIKeyKQRKLPQPZPCMAH-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.25
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

2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
CID 118799114
2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid
CID 134625365
4-bromo-3-(3-chloropropyl)aniline
CID 118834574
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
CID 134622122
methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
CID 131612405
2-(2-bromo-5-hydroxyphenyl)acetic acid
CID 57257821
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
2-(3-chloropropyl)-1,4-diethylbenzene
CID 83920895
2-(3-bromo-4-tert-butylphenyl)acetic acid
CID 84809323
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid?
The IUPAC name of 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid (CID 134627858) is 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid is O=C(O)Cc1ccc(Br)c(CCCCl)c1.
What is the InChIKey of 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid?
The InChIKey is KQRKLPQPZPCMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c12-10-4-3-8(7-11(14)15)6-9(10)2-1-5-13/h3-4,6H,1-2,5,7H2,(H,14,15).
What are the key properties of 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid?
2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid has a molecular weight of 291.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid is sourced from PubChem (CID 134627858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).