N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide

C9H15F3N2O2 — CID 103209726

IUPACN-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC/C=C/CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)7-16-6-3-8(15)14-5-2-1-4-13/h1-2H,3-7,13H2,(H,14,15)/b2-1+
InChIKeyOPLHIODBJUWQAN-OWOJBTEDSA-N
MW240.22 g/mol
LogP0.59
Rot. Bonds7

About N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103209726) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103209726
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC NameN-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC/C=C/CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)7-16-6-3-8(15)14-5-2-1-4-13/h1-2H,3-7,13H2,(H,14,15)/b2-1+
InChIKeyOPLHIODBJUWQAN-OWOJBTEDSA-N
XLogP0.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103209726) is N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide is NC/C=C/CNC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is OPLHIODBJUWQAN-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c10-9(11,12)7-16-6-3-8(15)14-5-2-1-4-13/h1-2H,3-7,13H2,(H,14,15)/b2-1+.
What are the key properties of N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 240.22 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-aminobut-2-enyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103209726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).