2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid

C11H13FN2O4 — CID 62819258

IUPAC2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1ccc([N+](=O)[O-])cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-11(2,10(15)16)13(3)9-5-4-7(14(17)18)6-8(9)12/h4-6H,1-3H3,(H,15,16)
InChIKeyCJJPDWWHAPUVSO-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.03
Rot. Bonds4

About 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid

2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid (PubChem CID 62819258) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
PubChem CID62819258
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1ccc([N+](=O)[O-])cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-11(2,10(15)16)13(3)9-5-4-7(14(17)18)6-8(9)12/h4-6H,1-3H3,(H,15,16)
InChIKeyCJJPDWWHAPUVSO-UHFFFAOYSA-N
XLogP2.03
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic 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-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819076
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817082
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid (CID 62819258) is 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid is CN(c1ccc([N+](=O)[O-])cc1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The InChIKey is CJJPDWWHAPUVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-11(2,10(15)16)13(3)9-5-4-7(14(17)18)6-8(9)12/h4-6H,1-3H3,(H,15,16).
What are the key properties of 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid has a molecular weight of 256.23 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 62819258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).