2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid

C10H13FN2O3 — CID 107259139

IUPAC2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid
SMILESCOc1cc(N(C)CC(=O)O)c(F)cc1N
InChIInChI=1S/C10H13FN2O3/c1-13(5-10(14)15)8-4-9(16-2)7(12)3-6(8)11/h3-4H,5,12H2,1-2H3,(H,14,15)
InChIKeyKYUKSYMVCCWIRS-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.94
Rot. Bonds4

About 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid

2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid (PubChem CID 107259139) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid
PubChem CID107259139
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid
SMILESCOc1cc(N(C)CC(=O)O)c(F)cc1N
InChIInChI=1S/C10H13FN2O3/c1-13(5-10(14)15)8-4-9(16-2)7(12)3-6(8)11/h3-4H,5,12H2,1-2H3,(H,14,15)
InChIKeyKYUKSYMVCCWIRS-UHFFFAOYSA-N
XLogP0.94
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-fluoro-N,5-dimethylanilino)acetic acid
CID 103590283
2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 107258842
2-(2-amino-5-fluoro-4-iodo-N-methylanilino)acetic acid
CID 66101685
2-fluoro-5-methoxy-1-N-methyl-1-N-pentan-3-ylbenzene-1,4-diamine
CID 107258820
2-fluoro-5-methoxy-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 107258801
2-fluoro-1-N-(4-fluorophenyl)-5-methoxy-1-N-methylbenzene-1,4-diamine
CID 107259108
1-(4-amino-2-fluoro-5-methoxyphenyl)propan-1-one
CID 167626065
2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 107258923
2-[(2-fluoro-4,5-dimethoxybenzoyl)-methylamino]acetic acid
CID 119346216
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
2-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)acetamide
CID 63592682
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid?
The IUPAC name of 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid (CID 107259139) is 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid.
What is the SMILES notation for 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid?
The canonical SMILES for 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid is COc1cc(N(C)CC(=O)O)c(F)cc1N.
What is the InChIKey of 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid?
The InChIKey is KYUKSYMVCCWIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3/c1-13(5-10(14)15)8-4-9(16-2)7(12)3-6(8)11/h3-4H,5,12H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid?
2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid has a molecular weight of 228.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid is sourced from PubChem (CID 107259139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).