2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid

C11H12F2N2O4 — CID 115507434

IUPAC2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N2O4/c1-3-8(11(16)17)14(2)9-5-6(12)4-7(13)10(9)15(18)19/h4-5,8H,3H2,1-2H3,(H,16,17)
InChIKeyZZHVQSLMNWRXMC-UHFFFAOYSA-N
MW274.22 g/mol
LogP2.17
Rot. Bonds5

About 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid

2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid (PubChem CID 115507434) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
PubChem CID115507434
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N2O4/c1-3-8(11(16)17)14(2)9-5-6(12)4-7(13)10(9)15(18)19/h4-5,8H,3H2,1-2H3,(H,16,17)
InChIKeyZZHVQSLMNWRXMC-UHFFFAOYSA-N
XLogP2.17
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 52.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid?
The IUPAC name of 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid (CID 115507434) is 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid is CCC(C(=O)O)N(C)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid?
The InChIKey is ZZHVQSLMNWRXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-3-8(11(16)17)14(2)9-5-6(12)4-7(13)10(9)15(18)19/h4-5,8H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid?
2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid has a molecular weight of 274.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 115507434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).