1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one

C8H13FN2O — CID 166145362

IUPAC1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N)(F)CC1
InChIInChI=1S/C8H13FN2O/c1-2-7(12)11-5-3-8(9,10)4-6-11/h2H,1,3-6,10H2
InChIKeyAKASMWDMHLKOPU-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.42
Rot. Bonds1

About 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one

1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one (PubChem CID 166145362) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one
PubChem CID166145362
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N)(F)CC1
InChIInChI=1S/C8H13FN2O/c1-2-7(12)11-5-3-8(9,10)4-6-11/h2H,1,3-6,10H2
InChIKeyAKASMWDMHLKOPU-UHFFFAOYSA-N
XLogP0.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(4-Aminopiperidin-1-yl)prop-2-en-1-one hydrochloride
CID 45792382
N-(piperidin-4-yl)prop-2-enamide hydrochloride
CID 153619436
1-(4-Aminopiperidin-1-yl)prop-2-en-1-one
CID 43556191
1-(3-Aminopiperidin-1-yl)-2-fluoroprop-2-en-1-one
CID 118426230
1-[(3R)-3-fluoropiperidin-1-yl]prop-2-en-1-one
CID 118449997
1-[(3S)-3-fluoropiperidin-1-yl]prop-2-en-1-one
CID 118450000
1-(4-Fluoropiperidin-1-yl)prop-2-en-1-one
CID 136572490
1-(3-Fluoropiperidin-1-yl)prop-2-en-1-one
CID 144941525
(E)-3-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 146499013
(E)-3-fluoro-1-piperidin-1-ylprop-2-en-1-one
CID 146499067
1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 170117100
1-[(2R,4R,5R)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 170117101

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one (CID 166145362) is 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(N)(F)CC1.
What is the InChIKey of 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one?
The InChIKey is AKASMWDMHLKOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-2-7(12)11-5-3-8(9,10)4-6-11/h2H,1,3-6,10H2.
What are the key properties of 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one?
1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one has a molecular weight of 172.20 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-fluoropiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 166145362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).