3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one

C6H6F3NO — CID 22403702

IUPAC3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one
SMILESC=C1CN(CC(F)(F)F)C1=O
InChIInChI=1S/C6H6F3NO/c1-4-2-10(5(4)11)3-6(7,8)9/h1-3H2
InChIKeyRRWMPQMXWPNDLH-UHFFFAOYSA-N
MW165.11 g/mol
LogP0.95
Rot. Bonds1

About 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one

3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one (PubChem CID 22403702) has the molecular formula C6H6F3NO and a molecular weight of 165.11 g/mol. Its IUPAC name is 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one.

Molecular Properties

Compound Name3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one
PubChem CID22403702
Molecular FormulaC6H6F3NO
Molecular Weight165.11 g/mol
Exact Mass165.04
IUPAC Name3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one
SMILESC=C1CN(CC(F)(F)F)C1=O
InChIInChI=1S/C6H6F3NO/c1-4-2-10(5(4)11)3-6(7,8)9/h1-3H2
InChIKeyRRWMPQMXWPNDLH-UHFFFAOYSA-N
XLogP0.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 50.95
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 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one?
The IUPAC name of 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one (CID 22403702) is 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one.
What is the SMILES notation for 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one?
The canonical SMILES for 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one is C=C1CN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one?
The InChIKey is RRWMPQMXWPNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO/c1-4-2-10(5(4)11)3-6(7,8)9/h1-3H2.
What are the key properties of 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one?
3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one has a molecular weight of 165.11 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(2,2,2-trifluoroethyl)azetidin-2-one is sourced from PubChem (CID 22403702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).