2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid

C11H13FN2O4 — CID 79798618

IUPAC2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-3-11(2,10(15)16)13-8-4-7(12)5-9(6-8)14(17)18/h4-6,13H,3H2,1-2H3,(H,15,16)
InChIKeyZZFGFQGWXNFTJP-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.40
Rot. Bonds5

About 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid

2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid (PubChem CID 79798618) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
PubChem CID79798618
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-3-11(2,10(15)16)13-8-4-7(12)5-9(6-8)14(17)18/h4-6,13H,3H2,1-2H3,(H,15,16)
InChIKeyZZFGFQGWXNFTJP-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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'}

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Related Compounds

2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107475171
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
CID 81066857
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
2-(3,5-dimethylanilino)-2-methylbutanoic acid
CID 71564852
N-(3-fluoro-5-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 107335345
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid
CID 79792047
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid?
The IUPAC name of 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid (CID 79798618) is 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid?
The canonical SMILES for 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid is CCC(C)(Nc1cc(F)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid?
The InChIKey is ZZFGFQGWXNFTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-3-11(2,10(15)16)13-8-4-7(12)5-9(6-8)14(17)18/h4-6,13H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid?
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid has a molecular weight of 256.23 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 79798618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).