(E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one

C10H16FNO2 — CID 167808614

IUPAC(E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one
SMILESCC1(C)COCCN1C(=O)/C=C/CF
InChIInChI=1S/C10H16FNO2/c1-10(2)8-14-7-6-12(10)9(13)4-3-5-11/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyKQGCABLDFBKLOZ-ONEGZZNKSA-N
MW201.24 g/mol
LogP1.15
Rot. Bonds2

About (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one

(E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one (PubChem CID 167808614) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one
PubChem CID167808614
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Name(E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one
SMILESCC1(C)COCCN1C(=O)/C=C/CF
InChIInChI=1S/C10H16FNO2/c1-10(2)8-14-7-6-12(10)9(13)4-3-5-11/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyKQGCABLDFBKLOZ-ONEGZZNKSA-N
XLogP1.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one (CID 167808614) is (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one is CC1(C)COCCN1C(=O)/C=C/CF.
What is the InChIKey of (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one?
The InChIKey is KQGCABLDFBKLOZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-10(2)8-14-7-6-12(10)9(13)4-3-5-11/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one?
(E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one has a molecular weight of 201.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,3-dimethylmorpholin-4-yl)-4-fluorobut-2-en-1-one is sourced from PubChem (CID 167808614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).