3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid

C11H11BrFNO5 — CID 79622272

IUPAC3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11BrFNO5/c1-11(2,10(15)16)5-19-9-7(12)3-6(13)4-8(9)14(17)18/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyMMJJLJVKLVGKGK-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.99
Rot. Bonds5

About 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid

3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79622272) has the molecular formula C11H11BrFNO5 and a molecular weight of 336.11 g/mol. Its IUPAC name is 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
PubChem CID79622272
Molecular FormulaC11H11BrFNO5
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11BrFNO5/c1-11(2,10(15)16)5-19-9-7(12)3-6(13)4-8(9)14(17)18/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyMMJJLJVKLVGKGK-UHFFFAOYSA-N
XLogP2.99
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
CID 103066054
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
CID 43379417
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79760663
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-cyclopentylpropan-2-ol
CID 103160498
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid (CID 79622272) is 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid is CC(C)(COc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is MMJJLJVKLVGKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO5/c1-11(2,10(15)16)5-19-9-7(12)3-6(13)4-8(9)14(17)18/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid?
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 336.11 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79622272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).