2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid

C13H17FN2O2 — CID 79522040

IUPAC2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid
SMILESCN1CCCC(Nc2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C13H17FN2O2/c1-16-7-3-4-9(8-16)15-11-6-2-5-10(14)12(11)13(17)18/h2,5-6,9,15H,3-4,7-8H2,1H3,(H,17,18)
InChIKeyNHBQFURGNMLFEJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.03
Rot. Bonds3

About 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid

2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid (PubChem CID 79522040) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid
PubChem CID79522040
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid
SMILESCN1CCCC(Nc2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C13H17FN2O2/c1-16-7-3-4-9(8-16)15-11-6-2-5-10(14)12(11)13(17)18/h2,5-6,9,15H,3-4,7-8H2,1H3,(H,17,18)
InChIKeyNHBQFURGNMLFEJ-UHFFFAOYSA-N
XLogP2.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 79522921
2-fluoro-6-hydroxy-N-(1-methylpiperidin-3-yl)benzamide
CID 104917016
2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
CID 79522831
2-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 113319762
3-fluoro-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
CID 61462092
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
CID 79523086
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
2-(2-fluorophenyl)-N-(1-methylpiperidin-3-yl)acetamide
CID 47344420
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid
CID 79511448
2-fluoro-6-[(2-methyloxolan-3-yl)amino]benzoic acid
CID 82736541
2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
CID 62733839

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid (CID 79522040) is 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid is CN1CCCC(Nc2cccc(F)c2C(=O)O)C1.
What is the InChIKey of 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid?
The InChIKey is NHBQFURGNMLFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-16-7-3-4-9(8-16)15-11-6-2-5-10(14)12(11)13(17)18/h2,5-6,9,15H,3-4,7-8H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid?
2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 79522040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).