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

C11H13FN2O4 — CID 79792495

IUPAC2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-3-11(2,10(15)16)13-8-5-4-7(12)6-9(8)14(17)18/h4-6,13H,3H2,1-2H3,(H,15,16)
InChIKeyNHRBDZZRPIKXAV-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.40
Rot. Bonds5

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

2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid (PubChem CID 79792495) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
PubChem CID79792495
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-3-11(2,10(15)16)13-8-5-4-7(12)6-9(8)14(17)18/h4-6,13H,3H2,1-2H3,(H,15,16)
InChIKeyNHRBDZZRPIKXAV-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-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 63679959
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
CID 79798618
2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
CID 103823168
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
CID 114174355
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
CID 115310095

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The IUPAC name of 2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid (CID 79792495) is 2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The canonical SMILES for 2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid is CCC(C)(Nc1ccc(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
The InChIKey is NHRBDZZRPIKXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-3-11(2,10(15)16)13-8-5-4-7(12)6-9(8)14(17)18/h4-6,13H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid?
2-(4-fluoro-2-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-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 79792495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).