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

C11H12BrFN2O4 — CID 116736670

IUPAC4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
SMILESCC(CCNc1cc(Br)c(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-6(11(16)17)2-3-14-9-4-7(12)8(13)5-10(9)15(18)19/h4-6,14H,2-3H2,1H3,(H,16,17)
InChIKeyDKDNQKISPJFSEP-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.02
Rot. Bonds6

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

4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid (PubChem CID 116736670) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
PubChem CID116736670
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
SMILESCC(CCNc1cc(Br)c(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-6(11(16)17)2-3-14-9-4-7(12)8(13)5-10(9)15(18)19/h4-6,14H,2-3H2,1H3,(H,16,17)
InChIKeyDKDNQKISPJFSEP-UHFFFAOYSA-N
XLogP3.02
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
CID 80537941
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid (CID 116736670) is 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid is CC(CCNc1cc(Br)c(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The InChIKey is DKDNQKISPJFSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-6(11(16)17)2-3-14-9-4-7(12)8(13)5-10(9)15(18)19/h4-6,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid has a molecular weight of 335.13 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 116736670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).