2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid

C13H18FN3O2 — CID 114087285

IUPAC2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid
SMILESCC1CN(C)CCN1c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H18FN3O2/c1-8-7-16(2)3-4-17(8)12-5-9(13(18)19)11(15)6-10(12)14/h5-6,8H,3-4,7,15H2,1-2H3,(H,18,19)
InChIKeyMDIITBXRFUFPQW-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.25
Rot. Bonds2

About 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid

2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid (PubChem CID 114087285) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid
PubChem CID114087285
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid
SMILESCC1CN(C)CCN1c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H18FN3O2/c1-8-7-16(2)3-4-17(8)12-5-9(13(18)19)11(15)6-10(12)14/h5-6,8H,3-4,7,15H2,1-2H3,(H,18,19)
InChIKeyMDIITBXRFUFPQW-UHFFFAOYSA-N
XLogP1.25
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.25
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-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
1-cyclopropyl-7-(2,4-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70465872
(2R)-1-(2,5-difluoro-4-methylphenyl)-2,4-dimethylpiperazine
CID 176723386
2-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-4-fluorobenzoic acid
CID 54594790
2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid
CID 98124961
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
1-(2-fluoro-4-methylphenyl)-2,4-dimethylpiperazine
CID 177274253
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-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83105182
2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
CID 79094464
4-(2,4-dimethylpiperazin-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
CID 114087919

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid (CID 114087285) is 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid is CC1CN(C)CCN1c1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid?
The InChIKey is MDIITBXRFUFPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-8-7-16(2)3-4-17(8)12-5-9(13(18)19)11(15)6-10(12)14/h5-6,8H,3-4,7,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid?
2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 114087285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).