(E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one

C10H14F3NO2 — CID 6022822

IUPAC(E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one
SMILESCC1CN(/C=C/C(=O)C(F)(F)F)CC(C)O1
InChIInChI=1S/C10H14F3NO2/c1-7-5-14(6-8(2)16-7)4-3-9(15)10(11,12)13/h3-4,7-8H,5-6H2,1-2H3/b4-3+
InChIKeyDVMRBQDLPRTVAL-ONEGZZNKSA-N
MW237.22 g/mol
LogP1.74
Rot. Bonds2

About (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one

(E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 6022822) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one
PubChem CID6022822
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name(E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one
SMILESCC1CN(/C=C/C(=O)C(F)(F)F)CC(C)O1
InChIInChI=1S/C10H14F3NO2/c1-7-5-14(6-8(2)16-7)4-3-9(15)10(11,12)13/h3-4,7-8H,5-6H2,1-2H3/b4-3+
InChIKeyDVMRBQDLPRTVAL-ONEGZZNKSA-N
XLogP1.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.74
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 (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one (CID 6022822) is (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one is CC1CN(/C=C/C(=O)C(F)(F)F)CC(C)O1.
What is the InChIKey of (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is DVMRBQDLPRTVAL-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-7-5-14(6-8(2)16-7)4-3-9(15)10(11,12)13/h3-4,7-8H,5-6H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one?
(E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 237.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 6022822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).