2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid

C12H16FN3O2 — CID 83215108

IUPAC2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(N2CCC(N)CC2)c1C(=O)O
InChIInChI=1S/C12H16FN3O2/c13-8-1-2-9(10(11(8)15)12(17)18)16-5-3-7(14)4-6-16/h1-2,7H,3-6,14-15H2,(H,17,18)
InChIKeyRYOCVPMEVNUBQJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.03
Rot. Bonds2

About 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid

2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid (PubChem CID 83215108) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid
PubChem CID83215108
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(N2CCC(N)CC2)c1C(=O)O
InChIInChI=1S/C12H16FN3O2/c13-8-1-2-9(10(11(8)15)12(17)18)16-5-3-7(14)4-6-16/h1-2,7H,3-6,14-15H2,(H,17,18)
InChIKeyRYOCVPMEVNUBQJ-UHFFFAOYSA-N
XLogP1.03
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid (CID 83215108) is 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid is Nc1c(F)ccc(N2CCC(N)CC2)c1C(=O)O.
What is the InChIKey of 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid?
The InChIKey is RYOCVPMEVNUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-8-1-2-9(10(11(8)15)12(17)18)16-5-3-7(14)4-6-16/h1-2,7H,3-6,14-15H2,(H,17,18).
What are the key properties of 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid?
2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 83215108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).