3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid

C10H11FN2O4 — CID 67957501

IUPAC3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid
SMILESCC(N)(CC(=O)O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H11FN2O4/c1-10(12,5-9(14)15)7-4-6(13(16)17)2-3-8(7)11/h2-4H,5,12H2,1H3,(H,14,15)
InChIKeySVRYRUKNACXCNB-UHFFFAOYSA-N
MW242.21 g/mol
LogP1.38
Rot. Bonds4

About 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid

3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid (PubChem CID 67957501) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid
PubChem CID67957501
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid
SMILESCC(N)(CC(=O)O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H11FN2O4/c1-10(12,5-9(14)15)7-4-6(13(16)17)2-3-8(7)11/h2-4H,5,12H2,1H3,(H,14,15)
InChIKeySVRYRUKNACXCNB-UHFFFAOYSA-N
XLogP1.38
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid?
The IUPAC name of 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid (CID 67957501) is 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid.
What is the SMILES notation for 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid?
The canonical SMILES for 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid is CC(N)(CC(=O)O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid?
The InChIKey is SVRYRUKNACXCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-10(12,5-9(14)15)7-4-6(13(16)17)2-3-8(7)11/h2-4H,5,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid?
3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid has a molecular weight of 242.21 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-fluoro-5-nitrophenyl)butanoic acid is sourced from PubChem (CID 67957501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).