2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid

C11H12BrFN2O4 — CID 66112410

IUPAC2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-5(2)10(11(16)17)14-8-4-7(13)6(12)3-9(8)15(18)19/h3-5,10,14H,1-2H3,(H,16,17)
InChIKeyOUPUIPMWGXCWQL-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.02
Rot. Bonds5

About 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid

2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid (PubChem CID 66112410) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
PubChem CID66112410
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-5(2)10(11(16)17)14-8-4-7(13)6(12)3-9(8)15(18)19/h3-5,10,14H,1-2H3,(H,16,17)
InChIKeyOUPUIPMWGXCWQL-UHFFFAOYSA-N
XLogP3.02
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 53.02
H-Bond Donors ≤ 52
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

2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide
CID 116737298
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid (CID 66112410) is 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid is CC(C)C(Nc1cc(F)c(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid?
The InChIKey is OUPUIPMWGXCWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-5(2)10(11(16)17)14-8-4-7(13)6(12)3-9(8)15(18)19/h3-5,10,14H,1-2H3,(H,16,17).
What are the key properties of 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid?
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid has a molecular weight of 335.13 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid is sourced from PubChem (CID 66112410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).