4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid

C11H12F2N2O4 — CID 54920866

IUPAC4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H12F2N2O4/c12-8-5-9(13)10(15(18)19)4-7(8)6-14-3-1-2-11(16)17/h4-5,14H,1-3,6H2,(H,16,17)
InChIKeyRUMQLTROQUJASE-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.83
Rot. Bonds7

About 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid

4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid (PubChem CID 54920866) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
PubChem CID54920866
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H12F2N2O4/c12-8-5-9(13)10(15(18)19)4-7(8)6-14-3-1-2-11(16)17/h4-5,14H,1-3,6H2,(H,16,17)
InChIKeyRUMQLTROQUJASE-UHFFFAOYSA-N
XLogP1.83
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
CID 18618366
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106123996
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 61040207
1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 107151481
2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 61245835
2-[(2,4-difluoro-5-nitrophenyl)methylamino]oxyacetamide
CID 112672828
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103004862

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid (CID 54920866) is 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid is O=C(O)CCCNCc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid?
The InChIKey is RUMQLTROQUJASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c12-8-5-9(13)10(15(18)19)4-7(8)6-14-3-1-2-11(16)17/h4-5,14H,1-3,6H2,(H,16,17).
What are the key properties of 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid?
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid has a molecular weight of 274.22 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid is sourced from PubChem (CID 54920866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).