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

C12H20FNO2 — CID 126791121

IUPAC1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one
SMILESC=C(C)C(C)(C)C(=O)N1CCOC(CF)C1
InChIInChI=1S/C12H20FNO2/c1-9(2)12(3,4)11(15)14-5-6-16-10(7-13)8-14/h10H,1,5-8H2,2-4H3
InChIKeySPBXZLPGVWZCOT-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.79
Rot. Bonds3

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

1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one (PubChem CID 126791121) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one
PubChem CID126791121
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one
SMILESC=C(C)C(C)(C)C(=O)N1CCOC(CF)C1
InChIInChI=1S/C12H20FNO2/c1-9(2)12(3,4)11(15)14-5-6-16-10(7-13)8-14/h10H,1,5-8H2,2-4H3
InChIKeySPBXZLPGVWZCOT-UHFFFAOYSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one?
The IUPAC name of 1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one (CID 126791121) is 1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one.
What is the SMILES notation for 1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one?
The canonical SMILES for 1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one is C=C(C)C(C)(C)C(=O)N1CCOC(CF)C1.
What is the InChIKey of 1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one?
The InChIKey is SPBXZLPGVWZCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO2/c1-9(2)12(3,4)11(15)14-5-6-16-10(7-13)8-14/h10H,1,5-8H2,2-4H3.
What are the key properties of 1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one?
1-[2-(fluoromethyl)morpholin-4-yl]-2,2,3-trimethylbut-3-en-1-one has a molecular weight of 229.29 g/mol, XLogP of 1.79, 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]-2,2,3-trimethylbut-3-en-1-one is sourced from PubChem (CID 126791121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).