(E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one

C11H16F3NO2 — CID 177231711

IUPAC(E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1COCCN1CCC(F)(F)F
InChIInChI=1S/C11H16F3NO2/c1-9(16)2-3-10-8-17-7-6-15(10)5-4-11(12,13)14/h2-3,10H,4-8H2,1H3/b3-2+
InChIKeyLAYVVEMHHZPJOU-NSCUHMNNSA-N
MW251.25 g/mol
LogP1.78
Rot. Bonds4

About (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one

(E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one (PubChem CID 177231711) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one
PubChem CID177231711
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name(E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1COCCN1CCC(F)(F)F
InChIInChI=1S/C11H16F3NO2/c1-9(16)2-3-10-8-17-7-6-15(10)5-4-11(12,13)14/h2-3,10H,4-8H2,1H3/b3-2+
InChIKeyLAYVVEMHHZPJOU-NSCUHMNNSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.78
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-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one (CID 177231711) is (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one is CC(=O)/C=C/C1COCCN1CCC(F)(F)F.
What is the InChIKey of (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one?
The InChIKey is LAYVVEMHHZPJOU-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-9(16)2-3-10-8-17-7-6-15(10)5-4-11(12,13)14/h2-3,10H,4-8H2,1H3/b3-2+.
What are the key properties of (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one?
(E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one has a molecular weight of 251.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(3,3,3-trifluoropropyl)morpholin-3-yl]but-3-en-2-one is sourced from PubChem (CID 177231711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).