1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one

C11H18FNO2 — CID 126794039

IUPAC1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCOC(CF)C1
InChIInChI=1S/C11H18FNO2/c1-4-11(2,3)10(14)13-5-6-15-9(7-12)8-13/h4,9H,1,5-8H2,2-3H3
InChIKeyRNHVHHWFDJDATF-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.40
Rot. Bonds3

About 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one

1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one (PubChem CID 126794039) has the molecular formula C11H18FNO2 and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one
PubChem CID126794039
Molecular FormulaC11H18FNO2
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Name1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCOC(CF)C1
InChIInChI=1S/C11H18FNO2/c1-4-11(2,3)10(14)13-5-6-15-9(7-12)8-13/h4,9H,1,5-8H2,2-3H3
InChIKeyRNHVHHWFDJDATF-UHFFFAOYSA-N
XLogP1.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one?
The IUPAC name of 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one (CID 126794039) is 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one.
What is the SMILES notation for 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one?
The canonical SMILES for 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one is C=CC(C)(C)C(=O)N1CCOC(CF)C1.
What is the InChIKey of 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one?
The InChIKey is RNHVHHWFDJDATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO2/c1-4-11(2,3)10(14)13-5-6-15-9(7-12)8-13/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one?
1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one has a molecular weight of 215.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)morpholin-4-yl]-2,2-dimethylbut-3-en-1-one is sourced from PubChem (CID 126794039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).