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

C14H20FN3O2 — CID 83215664

IUPAC2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid
SMILESCNCC1CCCN(c2ccc(F)c(N)c2C(=O)O)C1
InChIInChI=1S/C14H20FN3O2/c1-17-7-9-3-2-6-18(8-9)11-5-4-10(15)13(16)12(11)14(19)20/h4-5,9,17H,2-3,6-8,16H2,1H3,(H,19,20)
InChIKeyHQIKHIRKRDCDLE-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.54
Rot. Bonds4

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

2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid (PubChem CID 83215664) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid
PubChem CID83215664
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid
SMILESCNCC1CCCN(c2ccc(F)c(N)c2C(=O)O)C1
InChIInChI=1S/C14H20FN3O2/c1-17-7-9-3-2-6-18(8-9)11-5-4-10(15)13(16)12(11)14(19)20/h4-5,9,17H,2-3,6-8,16H2,1H3,(H,19,20)
InChIKeyHQIKHIRKRDCDLE-UHFFFAOYSA-N
XLogP1.54
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.54
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-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid (CID 83215664) is 2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid is CNCC1CCCN(c2ccc(F)c(N)c2C(=O)O)C1.
What is the InChIKey of 2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid?
The InChIKey is HQIKHIRKRDCDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-17-7-9-3-2-6-18(8-9)11-5-4-10(15)13(16)12(11)14(19)20/h4-5,9,17H,2-3,6-8,16H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid?
2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 83215664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).