3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid

C9H9FN2O4 — CID 52950301

IUPAC3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9FN2O4/c10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14/h1-3,7H,4,11H2,(H,13,14)
InChIKeyFQQBZLDKAWFNNG-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.21
Rot. Bonds4

About 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid

3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid (PubChem CID 52950301) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
PubChem CID52950301
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9FN2O4/c10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14/h1-3,7H,4,11H2,(H,13,14)
InChIKeyFQQBZLDKAWFNNG-UHFFFAOYSA-N
XLogP1.21
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.21
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

3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid
CID 117367141
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
CID 82349104
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
CID 131558946
(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid
CID 131224032
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid (CID 52950301) is 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid is NC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid?
The InChIKey is FQQBZLDKAWFNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14/h1-3,7H,4,11H2,(H,13,14).
What are the key properties of 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid?
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid has a molecular weight of 228.18 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 52950301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).