2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid

C9H8F2N2O2 — CID 153001758

IUPAC2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid
SMILESC/N=C(\C(=O)O)c1cc(F)c(F)cc1N
InChIInChI=1S/C9H8F2N2O2/c1-13-8(9(14)15)4-2-5(10)6(11)3-7(4)12/h2-3H,12H2,1H3,(H,14,15)/b13-8-
InChIKeyYRAHASOQHZYCJT-JYRVWZFOSA-N
MW214.17 g/mol
LogP1.05
Rot. Bonds2

About 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid

2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid (PubChem CID 153001758) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid.

Molecular Properties

Compound Name2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid
PubChem CID153001758
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Name2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid
SMILESC/N=C(\C(=O)O)c1cc(F)c(F)cc1N
InChIInChI=1S/C9H8F2N2O2/c1-13-8(9(14)15)4-2-5(10)6(11)3-7(4)12/h2-3H,12H2,1H3,(H,14,15)/b13-8-
InChIKeyYRAHASOQHZYCJT-JYRVWZFOSA-N
XLogP1.05
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,5-difluorobenzamide
CID 16640510
2-amino-N-(3-ethylpentan-3-yl)-4,5-difluorobenzamide
CID 65039606
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
(2-amino-4,5-difluorophenyl)-(3,5-dimethylthiophen-2-yl)methanone
CID 81158203
(2-amino-4,5-difluorophenyl)-(2-chloro-4,5-difluorophenyl)methanone
CID 107477775
1-(2-amino-4,5-difluorophenyl)-2-phenylethanone
CID 132915843
2-amino-4-fluoro-5-sulfanylbenzoic acid
CID 70115569
2-amino-4,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 106180006
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
1-(2-amino-5-fluoro-4-hydroxyphenyl)ethanone
CID 131333607
2-amino-4,5-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 94334111
(2-amino-4,5-difluorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210575

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid?
The IUPAC name of 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid (CID 153001758) is 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid.
What is the SMILES notation for 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid?
The canonical SMILES for 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid is C/N=C(\C(=O)O)c1cc(F)c(F)cc1N.
What is the InChIKey of 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid?
The InChIKey is YRAHASOQHZYCJT-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c1-13-8(9(14)15)4-2-5(10)6(11)3-7(4)12/h2-3H,12H2,1H3,(H,14,15)/b13-8-.
What are the key properties of 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid?
2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid has a molecular weight of 214.17 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5-difluorophenyl)-2-methyliminoacetic acid is sourced from PubChem (CID 153001758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).