3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid

C11H13FN2O4 — CID 113307936

IUPAC3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-11(2,10(15)16)6-13-8-5-7(12)3-4-9(8)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16)
InChIKeyZXAMPPHLQLNZDG-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.26
Rot. Bonds5

About 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid

3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid (PubChem CID 113307936) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
PubChem CID113307936
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-11(2,10(15)16)6-13-8-5-7(12)3-4-9(8)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16)
InChIKeyZXAMPPHLQLNZDG-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic 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

1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 63860412
3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
CID 103823168
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
5-fluoro-2-nitro-N-propylaniline
CID 50987928
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid
CID 79768427
5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
CID 114174355
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid (CID 113307936) is 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid is CC(C)(CNc1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid?
The InChIKey is ZXAMPPHLQLNZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-11(2,10(15)16)6-13-8-5-7(12)3-4-9(8)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid?
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid has a molecular weight of 256.23 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113307936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).