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

C11H18FNO — CID 176981855

IUPAC2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C11H18FNO/c1-8(2)10-4-6-13(7-5-10)11(14)9(3)12/h8,10H,3-7H2,1-2H3
InChIKeyNEGJGVCKRAPNDM-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.36
Rot. Bonds2

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

2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 176981855) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID176981855
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C11H18FNO/c1-8(2)10-4-6-13(7-5-10)11(14)9(3)12/h8,10H,3-7H2,1-2H3
InChIKeyNEGJGVCKRAPNDM-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 176981855) is 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is C=C(F)C(=O)N1CCC(C(C)C)CC1.
What is the InChIKey of 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is NEGJGVCKRAPNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO/c1-8(2)10-4-6-13(7-5-10)11(14)9(3)12/h8,10H,3-7H2,1-2H3.
What are the key properties of 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 199.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 176981855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).