3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid

C9H8F2N2O4 — CID 117367141

IUPAC3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F2N2O4/c10-5-1-4(6(12)3-8(14)15)2-7(9(5)11)13(16)17/h1-2,6H,3,12H2,(H,14,15)
InChIKeyINVQRYQMAACEAG-UHFFFAOYSA-N
MW246.17 g/mol
LogP1.35
Rot. Bonds4

About 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid

3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid (PubChem CID 117367141) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid
PubChem CID117367141
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Name3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F2N2O4/c10-5-1-4(6(12)3-8(14)15)2-7(9(5)11)13(16)17/h1-2,6H,3,12H2,(H,14,15)
InChIKeyINVQRYQMAACEAG-UHFFFAOYSA-N
XLogP1.35
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 51.35
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)propanoic acid
CID 52950301
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
3-amino-3-(3,4,5-trifluorophenyl)propanamide
CID 63052709
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359464
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
CID 82349104
(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
CID 130744383
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid (CID 117367141) is 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid is NC(CC(=O)O)c1cc(F)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid?
The InChIKey is INVQRYQMAACEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c10-5-1-4(6(12)3-8(14)15)2-7(9(5)11)13(16)17/h1-2,6H,3,12H2,(H,14,15).
What are the key properties of 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid?
3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid has a molecular weight of 246.17 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 117367141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).