2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid

C12H16FN3O2 — CID 59743247

IUPAC2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cc(C(=O)O)c(N)cc2F)CC1
InChIInChI=1S/C12H16FN3O2/c1-15-2-4-16(5-3-15)11-6-8(12(17)18)10(14)7-9(11)13/h6-7H,2-5,14H2,1H3,(H,17,18)
InChIKeyRKZIPHUIYVPIAO-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.86
Rot. Bonds2

About 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid

2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 59743247) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID59743247
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cc(C(=O)O)c(N)cc2F)CC1
InChIInChI=1S/C12H16FN3O2/c1-15-2-4-16(5-3-15)11-6-8(12(17)18)10(14)7-9(11)13/h6-7H,2-5,14H2,1H3,(H,17,18)
InChIKeyRKZIPHUIYVPIAO-UHFFFAOYSA-N
XLogP0.86
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.86
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-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid
CID 114087285
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
CID 107225241
2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
CID 63627237
2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid
CID 63604256
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
CID 79094464
2-amino-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)benzamide
CID 103501374
2,5-difluoro-4-(4-methylpiperazin-1-yl)phenol
CID 59447679
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide
CID 107225232

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid (CID 59743247) is 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2cc(C(=O)O)c(N)cc2F)CC1.
What is the InChIKey of 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is RKZIPHUIYVPIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-15-2-4-16(5-3-15)11-6-8(12(17)18)10(14)7-9(11)13/h6-7H,2-5,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid?
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 253.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 59743247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).