3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid

C13H17BrO2 — CID 117459003

IUPAC3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid
SMILESCCc1cc(Br)ccc1C(C)(C)CC(=O)O
InChIInChI=1S/C13H17BrO2/c1-4-9-7-10(14)5-6-11(9)13(2,3)8-12(15)16/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyJTIKWJOSJLWIFB-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.76
Rot. Bonds4

About 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid

3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid (PubChem CID 117459003) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid
PubChem CID117459003
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid
SMILESCCc1cc(Br)ccc1C(C)(C)CC(=O)O
InChIInChI=1S/C13H17BrO2/c1-4-9-7-10(14)5-6-11(9)13(2,3)8-12(15)16/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyJTIKWJOSJLWIFB-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440
4-amino-3-(4-bromo-2-fluorophenyl)-3-methylbutanoic acid
CID 82972862
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
CID 117394032
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702
3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid
CID 117314279
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid
CID 115112921

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid (CID 117459003) is 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid is CCc1cc(Br)ccc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid?
The InChIKey is JTIKWJOSJLWIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-4-9-7-10(14)5-6-11(9)13(2,3)8-12(15)16/h5-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid?
3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid has a molecular weight of 285.18 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117459003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).