2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid

C12H14F2N2O4 — CID 115507446

IUPAC2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O4/c1-7(2)5-15(6-11(17)18)10-4-8(13)3-9(14)12(10)16(19)20/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyXOZMUKMKJLTKKK-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.42
Rot. Bonds6

About 2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid

2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid (PubChem CID 115507446) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
PubChem CID115507446
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O4/c1-7(2)5-15(6-11(17)18)10-4-8(13)3-9(14)12(10)16(19)20/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyXOZMUKMKJLTKKK-UHFFFAOYSA-N
XLogP2.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.42
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-(2-methylpropyl)-2-nitroanilino]acetic acid?
The IUPAC name of 2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid (CID 115507446) is 2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid is CC(C)CN(CC(=O)O)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid?
The InChIKey is XOZMUKMKJLTKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-7(2)5-15(6-11(17)18)10-4-8(13)3-9(14)12(10)16(19)20/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid?
2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid has a molecular weight of 288.25 g/mol, XLogP of 2.42, 6 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-(2-methylpropyl)-2-nitroanilino]acetic acid is sourced from PubChem (CID 115507446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).