1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

C12H20FNO — CID 176981795

IUPAC1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)C(C)(F)C1
InChIInChI=1S/C12H20FNO/c1-5-11(15)14-7-6-10(9(2)3)12(4,13)8-14/h5,9-10H,1,6-8H2,2-4H3
InChIKeyWGSIHJMTLQJNRS-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.41
Rot. Bonds2

About 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 176981795) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID176981795
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)C(C)(F)C1
InChIInChI=1S/C12H20FNO/c1-5-11(15)14-7-6-10(9(2)3)12(4,13)8-14/h5,9-10H,1,6-8H2,2-4H3
InChIKeyWGSIHJMTLQJNRS-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.41
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-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 176981795) is 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(C(C)C)C(C)(F)C1.
What is the InChIKey of 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is WGSIHJMTLQJNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO/c1-5-11(15)14-7-6-10(9(2)3)12(4,13)8-14/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 213.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 176981795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).