3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one

C13H17FN2O — CID 130270136

IUPAC3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one
SMILESCN1CCC(=O)C(c2cc(CN)ccc2F)C1
InChIInChI=1S/C13H17FN2O/c1-16-5-4-13(17)11(8-16)10-6-9(7-15)2-3-12(10)14/h2-3,6,11H,4-5,7-8,15H2,1H3
InChIKeyHYZAPAUWIOUKGB-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.27
Rot. Bonds2

About 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one

3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one (PubChem CID 130270136) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one
PubChem CID130270136
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one
SMILESCN1CCC(=O)C(c2cc(CN)ccc2F)C1
InChIInChI=1S/C13H17FN2O/c1-16-5-4-13(17)11(8-16)10-6-9(7-15)2-3-12(10)14/h2-3,6,11H,4-5,7-8,15H2,1H3
InChIKeyHYZAPAUWIOUKGB-UHFFFAOYSA-N
XLogP1.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one?
The IUPAC name of 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one (CID 130270136) is 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one.
What is the SMILES notation for 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one?
The canonical SMILES for 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one is CN1CCC(=O)C(c2cc(CN)ccc2F)C1.
What is the InChIKey of 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one?
The InChIKey is HYZAPAUWIOUKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-16-5-4-13(17)11(8-16)10-6-9(7-15)2-3-12(10)14/h2-3,6,11H,4-5,7-8,15H2,1H3.
What are the key properties of 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one?
3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one has a molecular weight of 236.29 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-2-fluorophenyl]-1-methylpiperidin-4-one is sourced from PubChem (CID 130270136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).