2-(3-bromophenyl)-3-methylbutanoic acid

C11H13BrO2 — CID 23317028

IUPAC2-(3-bromophenyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-7(2)10(11(13)14)8-4-3-5-9(12)6-8/h3-7,10H,1-2H3,(H,13,14)
InChIKeyKSWGPYWKISIVQN-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.27
Rot. Bonds3

About 2-(3-bromophenyl)-3-methylbutanoic acid

2-(3-bromophenyl)-3-methylbutanoic acid (PubChem CID 23317028) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-methylbutanoic acid
PubChem CID23317028
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-(3-bromophenyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-7(2)10(11(13)14)8-4-3-5-9(12)6-8/h3-7,10H,1-2H3,(H,13,14)
InChIKeyKSWGPYWKISIVQN-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(3-bromophenyl)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid
CID 116945232
3-(3-bromophenyl)-2-fluorobutanoic acid
CID 130820150
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 81381272
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 66205536
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890
(2S)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 174944828
3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
CID 79391958
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-bromophenyl)-3-methylbutanoic acid (CID 23317028) is 2-(3-bromophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-methylbutanoic acid?
The InChIKey is KSWGPYWKISIVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7(2)10(11(13)14)8-4-3-5-9(12)6-8/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-(3-bromophenyl)-3-methylbutanoic acid?
2-(3-bromophenyl)-3-methylbutanoic acid has a molecular weight of 257.13 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 23317028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).