2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid

C13H16BrFO2 — CID 79702744

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrFO2/c1-3-13(4-2,12(16)17)8-9-5-10(14)7-11(15)6-9/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFRDXYJZCIDNUBM-UHFFFAOYSA-N
MW303.17 g/mol
LogP4.02
Rot. Bonds5

About 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid

2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid (PubChem CID 79702744) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid
PubChem CID79702744
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrFO2/c1-3-13(4-2,12(16)17)8-9-5-10(14)7-11(15)6-9/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFRDXYJZCIDNUBM-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-5-fluorophenyl)-2-methylbutan-2-amine
CID 79702455
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 79708939
2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79710519
4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 114865491
1-(3-bromo-5-fluorophenyl)-2-methylpentan-2-amine
CID 79711391
1-bromo-3-fluoro-5-(2-fluoro-2-methylpropyl)benzene;propane-1,3-diol
CID 143797670
2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 79698194
1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
1-(3-bromo-5-fluorophenyl)-2-(5-fluoro-2-pyridinyl)butan-2-ol
CID 115940685
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
CID 116687444
2-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-N-propan-2-ylbutan-1-amine
CID 79709505
1-(3-bromo-5-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 79702565

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid (CID 79702744) is 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1cc(F)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid?
The InChIKey is FRDXYJZCIDNUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-3-13(4-2,12(16)17)8-9-5-10(14)7-11(15)6-9/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid?
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid has a molecular weight of 303.17 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 79702744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).