4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid

C13H19FN2O2 — CID 112586778

IUPAC4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid
SMILESCCC(N)C(CC)(CC(=O)O)c1ccc(F)cn1
InChIInChI=1S/C13H19FN2O2/c1-3-10(15)13(4-2,7-12(17)18)11-6-5-9(14)8-16-11/h5-6,8,10H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKeyBTLFJPOKTRUFTH-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.08
Rot. Bonds6

About 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid

4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid (PubChem CID 112586778) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid.

Molecular Properties

Compound Name4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid
PubChem CID112586778
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid
SMILESCCC(N)C(CC)(CC(=O)O)c1ccc(F)cn1
InChIInChI=1S/C13H19FN2O2/c1-3-10(15)13(4-2,7-12(17)18)11-6-5-9(14)8-16-11/h5-6,8,10H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKeyBTLFJPOKTRUFTH-UHFFFAOYSA-N
XLogP2.08
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid?
The IUPAC name of 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid (CID 112586778) is 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid.
What is the SMILES notation for 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid?
The canonical SMILES for 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid is CCC(N)C(CC)(CC(=O)O)c1ccc(F)cn1.
What is the InChIKey of 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid?
The InChIKey is BTLFJPOKTRUFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-3-10(15)13(4-2,7-12(17)18)11-6-5-9(14)8-16-11/h5-6,8,10H,3-4,7,15H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid?
4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid has a molecular weight of 254.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethyl-3-(5-fluoro-2-pyridinyl)hexanoic acid is sourced from PubChem (CID 112586778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).