(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid

C8H6FNO5 — CID 131433935

IUPAC(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6FNO5/c9-5-2-1-4(7(11)8(12)13)3-6(5)10(14)15/h1-3,7,11H,(H,12,13)/t7-/m0/s1
InChIKeyXQFRWGFLJQFLFB-ZETCQYMHSA-N
MW215.14 g/mol
LogP0.85
Rot. Bonds3

About (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid

(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 131433935) has the molecular formula C8H6FNO5 and a molecular weight of 215.14 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
PubChem CID131433935
Molecular FormulaC8H6FNO5
Molecular Weight215.14 g/mol
Exact Mass215.02
IUPAC Name(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6FNO5/c9-5-2-1-4(7(11)8(12)13)3-6(5)10(14)15/h1-3,7,11H,(H,12,13)/t7-/m0/s1
InChIKeyXQFRWGFLJQFLFB-ZETCQYMHSA-N
XLogP0.85
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.14
LogP ≤ 50.85
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

(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
2-(4-bromo-3-fluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131270724
(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
2-hydroxy-2-(3-nitro-4-trimethylsilyloxyphenyl)acetic acid
CID 167740793
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82315313
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
1-(4-fluoro-3-nitrophenyl)ethyl acetate
CID 175007051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid (CID 131433935) is (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid is O=C(O)[C@@H](O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is XQFRWGFLJQFLFB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6FNO5/c9-5-2-1-4(7(11)8(12)13)3-6(5)10(14)15/h1-3,7,11H,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid?
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 215.14 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 131433935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).