2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid

C13H17FN2O4 — CID 103591201

IUPAC2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
SMILESCCC(CC)(Nc1cc(C)c(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-4-13(5-2,12(17)18)15-10-6-8(3)9(14)7-11(10)16(19)20/h6-7,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyFUXZQVGKKXKAPU-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.10
Rot. Bonds6

About 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid

2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid (PubChem CID 103591201) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
PubChem CID103591201
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
SMILESCCC(CC)(Nc1cc(C)c(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-4-13(5-2,12(17)18)15-10-6-8(3)9(14)7-11(10)16(19)20/h6-7,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyFUXZQVGKKXKAPU-UHFFFAOYSA-N
XLogP3.10
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.10
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-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
CID 103594177
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
CID 104713016
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 103591117
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid?
The IUPAC name of 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid (CID 103591201) is 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid is CCC(CC)(Nc1cc(C)c(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid?
The InChIKey is FUXZQVGKKXKAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-4-13(5-2,12(17)18)15-10-6-8(3)9(14)7-11(10)16(19)20/h6-7,15H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid?
2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 103591201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).