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

C12H12BrFN2O4 — CID 66111434

IUPAC2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid
SMILESCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])(C(=O)O)C1CC1
InChIInChI=1S/C12H12BrFN2O4/c1-12(11(17)18,6-2-3-6)15-9-5-8(14)7(13)4-10(9)16(19)20/h4-6,15H,2-3H2,1H3,(H,17,18)
InChIKeyPAJHMKCLLJMOOH-UHFFFAOYSA-N
MW347.14 g/mol
LogP3.16
Rot. Bonds5

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

2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid (PubChem CID 66111434) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid
PubChem CID66111434
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid
SMILESCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])(C(=O)O)C1CC1
InChIInChI=1S/C12H12BrFN2O4/c1-12(11(17)18,6-2-3-6)15-9-5-8(14)7(13)4-10(9)16(19)20/h4-6,15H,2-3H2,1H3,(H,17,18)
InChIKeyPAJHMKCLLJMOOH-UHFFFAOYSA-N
XLogP3.16
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 53.16
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 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic 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

2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
CID 64669460
2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid
CID 64668069
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 64668874
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
2-cyclopropyl-2-(2-fluoro-4-sulfamoylanilino)propanoic acid
CID 64670271
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
2-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 66111283
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 66110858

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid (CID 66111434) is 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid is CC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])(C(=O)O)C1CC1.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid?
The InChIKey is PAJHMKCLLJMOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c1-12(11(17)18,6-2-3-6)15-9-5-8(14)7(13)4-10(9)16(19)20/h4-6,15H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid?
2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid has a molecular weight of 347.14 g/mol, XLogP of 3.16, 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)-2-cyclopropylpropanoic acid is sourced from PubChem (CID 66111434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).