3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid

C11H13FN2O4 — CID 113415980

IUPAC3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])C(C)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-6(11(15)16)7(2)13-9-4-3-8(12)5-10(9)14(17)18/h3-7,13H,1-2H3,(H,15,16)
InChIKeyWRDZYJGGDYGBHC-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.26
Rot. Bonds5

About 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid

3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid (PubChem CID 113415980) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
PubChem CID113415980
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])C(C)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-6(11(15)16)7(2)13-9-4-3-8(12)5-10(9)14(17)18/h3-7,13H,1-2H3,(H,15,16)
InChIKeyWRDZYJGGDYGBHC-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'}

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Related Compounds

4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
1-(4-fluoro-2-nitroanilino)ethoxy-hydroxy-oxophosphanium
CID 173362705
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
N-(4-fluoro-2-nitrophenyl)-2-(methylamino)propanamide
CID 55097088
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
4-[2-(4-fluoro-2-nitroanilino)propyl]phenol
CID 115494070
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435
1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 115594916

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid (CID 113415980) is 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid is CC(Nc1ccc(F)cc1[N+](=O)[O-])C(C)C(=O)O.
What is the InChIKey of 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The InChIKey is WRDZYJGGDYGBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-6(11(15)16)7(2)13-9-4-3-8(12)5-10(9)14(17)18/h3-7,13H,1-2H3,(H,15,16).
What are the key properties of 3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic 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-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 113415980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).