4-(3-bromophenyl)-3-methylbutanoic acid

C11H13BrO2 — CID 67126232

IUPAC4-(3-bromophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1cccc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-8(6-11(13)14)5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3,(H,13,14)
InChIKeyYTAJJKZAHAYBQT-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.10
Rot. Bonds4

About 4-(3-bromophenyl)-3-methylbutanoic acid

4-(3-bromophenyl)-3-methylbutanoic acid (PubChem CID 67126232) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-methylbutanoic acid
PubChem CID67126232
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name4-(3-bromophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1cccc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-8(6-11(13)14)5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3,(H,13,14)
InChIKeyYTAJJKZAHAYBQT-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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Related Compounds

4-(3-bromophenyl)-3-methylbutanethioamide
CID 83924016
4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid
CID 115220088
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
5-(3-bromophenyl)-4-methylpentan-2-ol
CID 64719451
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
5-(3-bromophenyl)-4-methylpentan-2-amine
CID 64719403
N-[1-(3-bromophenyl)propan-2-yl]-2-(methylamino)acetamide
CID 119740640
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-methylbutanoic acid?
The IUPAC name of 4-(3-bromophenyl)-3-methylbutanoic acid (CID 67126232) is 4-(3-bromophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(3-bromophenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-(3-bromophenyl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-3-methylbutanoic acid?
The InChIKey is YTAJJKZAHAYBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(6-11(13)14)5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3,(H,13,14).
What are the key properties of 4-(3-bromophenyl)-3-methylbutanoic acid?
4-(3-bromophenyl)-3-methylbutanoic 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 4-(3-bromophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 67126232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).