2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid

C15H21FN2O2 — CID 79512417

IUPAC2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid
SMILESCCN1CCC(N(C)c2cccc(F)c2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-3-18-9-7-11(8-10-18)17(2)13-6-4-5-12(16)14(13)15(19)20/h4-6,11H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyIKNQORLUEPVNTA-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.44
Rot. Bonds4

About 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid

2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid (PubChem CID 79512417) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid
PubChem CID79512417
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid
SMILESCCN1CCC(N(C)c2cccc(F)c2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-3-18-9-7-11(8-10-18)17(2)13-6-4-5-12(16)14(13)15(19)20/h4-6,11H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyIKNQORLUEPVNTA-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid (CID 79512417) is 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid is CCN1CCC(N(C)c2cccc(F)c2C(=O)O)CC1.
What is the InChIKey of 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid?
The InChIKey is IKNQORLUEPVNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-3-18-9-7-11(8-10-18)17(2)13-6-4-5-12(16)14(13)15(19)20/h4-6,11H,3,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid?
2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 79512417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).