(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid

C8H6F2N2O4 — CID 66512904

IUPAC(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
SMILESN[C@H](C(=O)O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O4/c9-4-1-3(7(11)8(13)14)6(12(15)16)2-5(4)10/h1-2,7H,11H2,(H,13,14)/t7-/m0/s1
InChIKeyGWGRKRRMOBYDBM-ZETCQYMHSA-N
MW232.14 g/mol
LogP0.96
Rot. Bonds3

About (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid

(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid (PubChem CID 66512904) has the molecular formula C8H6F2N2O4 and a molecular weight of 232.14 g/mol. Its IUPAC name is (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
PubChem CID66512904
Molecular FormulaC8H6F2N2O4
Molecular Weight232.14 g/mol
Exact Mass232.03
IUPAC Name(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
SMILESN[C@H](C(=O)O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O4/c9-4-1-3(7(11)8(13)14)6(12(15)16)2-5(4)10/h1-2,7H,11H2,(H,13,14)/t7-/m0/s1
InChIKeyGWGRKRRMOBYDBM-ZETCQYMHSA-N
XLogP0.96
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 50.96
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

2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid
CID 66512712
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene
CID 19094713
2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
CID 103594649
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
CID 166471046
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822623
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
3-(4-chloro-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66079416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid (CID 66512904) is (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid is N[C@H](C(=O)O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid?
The InChIKey is GWGRKRRMOBYDBM-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6F2N2O4/c9-4-1-3(7(11)8(13)14)6(12(15)16)2-5(4)10/h1-2,7H,11H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid?
(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid has a molecular weight of 232.14 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid is sourced from PubChem (CID 66512904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).