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

C11H13FN2O4 — CID 80539498

IUPAC4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
SMILESCC(CCNc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-7(11(15)16)4-5-13-9-6-8(12)2-3-10(9)14(17)18/h2-3,6-7,13H,4-5H2,1H3,(H,15,16)
InChIKeyANKLLDCLONTTDO-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.26
Rot. Bonds6

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

4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid (PubChem CID 80539498) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
PubChem CID80539498
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
SMILESCC(CCNc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-7(11(15)16)4-5-13-9-6-8(12)2-3-10(9)14(17)18/h2-3,6-7,13H,4-5H2,1H3,(H,15,16)
InChIKeyANKLLDCLONTTDO-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.26
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-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

5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid (CID 80539498) is 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid is CC(CCNc1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The InChIKey is ANKLLDCLONTTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-7(11(15)16)4-5-13-9-6-8(12)2-3-10(9)14(17)18/h2-3,6-7,13H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid?
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid has a molecular weight of 256.23 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 80539498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).