(E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide

C13H22F3N3O2 — CID 146097717

IUPAC(E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(N1CCOCC1)C(F)(F)F
InChIInChI=1S/C13H22F3N3O2/c1-18(2)5-3-4-12(20)17-10-11(13(14,15)16)19-6-8-21-9-7-19/h3-4,11H,5-10H2,1-2H3,(H,17,20)/b4-3+
InChIKeyMCMOQILQAKKBAQ-ONEGZZNKSA-N
MW309.33 g/mol
LogP0.48
Rot. Bonds6

About (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide

(E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide (PubChem CID 146097717) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide
PubChem CID146097717
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name(E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(N1CCOCC1)C(F)(F)F
InChIInChI=1S/C13H22F3N3O2/c1-18(2)5-3-4-12(20)17-10-11(13(14,15)16)19-6-8-21-9-7-19/h3-4,11H,5-10H2,1-2H3,(H,17,20)/b4-3+
InChIKeyMCMOQILQAKKBAQ-ONEGZZNKSA-N
XLogP0.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide (CID 146097717) is (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide is CN(C)C/C=C/C(=O)NCC(N1CCOCC1)C(F)(F)F.
What is the InChIKey of (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide?
The InChIKey is MCMOQILQAKKBAQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-18(2)5-3-4-12(20)17-10-11(13(14,15)16)19-6-8-21-9-7-19/h3-4,11H,5-10H2,1-2H3,(H,17,20)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide?
(E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide has a molecular weight of 309.33 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)but-2-enamide is sourced from PubChem (CID 146097717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).