1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one

C11H12FN3O — CID 140960095

IUPAC1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(Cc2cnccn2)C1
InChIInChI=1S/C11H12FN3O/c1-2-10(16)15-7-11(12,8-15)5-9-6-13-3-4-14-9/h2-4,6H,1,5,7-8H2
InChIKeyNVKUKHYHYPZJTH-UHFFFAOYSA-N
MW221.23 g/mol
LogP0.76
Rot. Bonds3

About 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one

1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 140960095) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID140960095
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(Cc2cnccn2)C1
InChIInChI=1S/C11H12FN3O/c1-2-10(16)15-7-11(12,8-15)5-9-6-13-3-4-14-9/h2-4,6H,1,5,7-8H2
InChIKeyNVKUKHYHYPZJTH-UHFFFAOYSA-N
XLogP0.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one (CID 140960095) is 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(F)(Cc2cnccn2)C1.
What is the InChIKey of 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is NVKUKHYHYPZJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-2-10(16)15-7-11(12,8-15)5-9-6-13-3-4-14-9/h2-4,6H,1,5,7-8H2.
What are the key properties of 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one?
1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 221.23 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140960095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).