3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C16H25FN2O — CID 156762867

IUPAC3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(N2CCC(F)(CN)CC2)C1
InChIInChI=1S/C16H25FN2O/c1-11(2)13-8-14(12(3)15(20)9-13)19-6-4-16(17,10-18)5-7-19/h13H,1,4-10,18H2,2-3H3
InChIKeyJSGQNARWPYOEEB-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.58
Rot. Bonds3

About 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 156762867) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID156762867
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(N2CCC(F)(CN)CC2)C1
InChIInChI=1S/C16H25FN2O/c1-11(2)13-8-14(12(3)15(20)9-13)19-6-4-16(17,10-18)5-7-19/h13H,1,4-10,18H2,2-3H3
InChIKeyJSGQNARWPYOEEB-UHFFFAOYSA-N
XLogP2.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 156762867) is 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(N2CCC(F)(CN)CC2)C1.
What is the InChIKey of 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is JSGQNARWPYOEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-11(2)13-8-14(12(3)15(20)9-13)19-6-4-16(17,10-18)5-7-19/h13H,1,4-10,18H2,2-3H3.
What are the key properties of 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 280.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 156762867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).