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

C11H13BrO2 — CID 130820149

IUPAC3-(3-bromophenyl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1cccc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-7(8(2)11(13)14)9-4-3-5-10(12)6-9/h3-8H,1-2H3,(H,13,14)
InChIKeyNRHUQODUBKWLQH-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.27
Rot. Bonds3

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

3-(3-bromophenyl)-2-methylbutanoic acid (PubChem CID 130820149) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-methylbutanoic acid
PubChem CID130820149
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-(3-bromophenyl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1cccc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-7(8(2)11(13)14)9-4-3-5-10(12)6-9/h3-8H,1-2H3,(H,13,14)
InChIKeyNRHUQODUBKWLQH-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

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Related Compounds

3-(3-bromophenyl)-2-fluorobutanoic acid
CID 130820150
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
CID 79391958
2-methyl-3-phenylbutanoic acid
CID 29759
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 81381272
3-(3,4-dimethylphenyl)-2-methylbutanoic acid
CID 79729840
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid
CID 116945232
2-(3-bromophenyl)pentan-3-ol
CID 79298699
2,3-diamino-3-(3-bromophenyl)propanoic acid
CID 116942287

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-methylbutanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-methylbutanoic acid (CID 130820149) is 3-(3-bromophenyl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-methylbutanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-methylbutanoic acid is CC(C(=O)O)C(C)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-methylbutanoic acid?
The InChIKey is NRHUQODUBKWLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7(8(2)11(13)14)9-4-3-5-10(12)6-9/h3-8H,1-2H3,(H,13,14).
What are the key properties of 3-(3-bromophenyl)-2-methylbutanoic acid?
3-(3-bromophenyl)-2-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 3-(3-bromophenyl)-2-methylbutanoic acid is sourced from PubChem (CID 130820149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).