1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

C11H18FNO — CID 176981794

IUPAC1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(C(C)C)CC1
InChIInChI=1S/C11H18FNO/c1-4-10(14)13-7-5-11(12,6-8-13)9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyHJVSZMGQXSRKMC-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.16
Rot. Bonds2

About 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 176981794) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID176981794
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(C(C)C)CC1
InChIInChI=1S/C11H18FNO/c1-4-10(14)13-7-5-11(12,6-8-13)9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyHJVSZMGQXSRKMC-UHFFFAOYSA-N
XLogP2.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 176981794) is 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(F)(C(C)C)CC1.
What is the InChIKey of 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is HJVSZMGQXSRKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO/c1-4-10(14)13-7-5-11(12,6-8-13)9(2)3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 199.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 176981794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).