2-[(2-bromophenyl)methyl]butanoic acid

C11H13BrO2 — CID 19042288

IUPAC2-[(2-bromophenyl)methyl]butanoic acid
SMILESCCC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C11H13BrO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3,(H,13,14)
InChIKeyOVAGFYDXXAKLHT-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.10
Rot. Bonds4

About 2-[(2-bromophenyl)methyl]butanoic acid

2-[(2-bromophenyl)methyl]butanoic acid (PubChem CID 19042288) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]butanoic acid
PubChem CID19042288
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-[(2-bromophenyl)methyl]butanoic acid
SMILESCCC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C11H13BrO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3,(H,13,14)
InChIKeyOVAGFYDXXAKLHT-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]butanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]butanoic acid (CID 19042288) is 2-[(2-bromophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]butanoic acid is CCC(Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methyl]butanoic acid?
The InChIKey is OVAGFYDXXAKLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3,(H,13,14).
What are the key properties of 2-[(2-bromophenyl)methyl]butanoic acid?
2-[(2-bromophenyl)methyl]butanoic acid has a molecular weight of 257.13 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]butanoic acid is sourced from PubChem (CID 19042288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).