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

C9H16F2N2O2 — CID 103209725

IUPACN-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide
SMILESNC/C=C/CNC(=O)CCOCC(F)F
InChIInChI=1S/C9H16F2N2O2/c10-8(11)7-15-6-3-9(14)13-5-2-1-4-12/h1-2,8H,3-7,12H2,(H,13,14)/b2-1+
InChIKeySGDJQLZZDQVFOT-OWOJBTEDSA-N
MW222.23 g/mol
LogP0.29
Rot. Bonds8

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

N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103209725) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID103209725
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC NameN-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide
SMILESNC/C=C/CNC(=O)CCOCC(F)F
InChIInChI=1S/C9H16F2N2O2/c10-8(11)7-15-6-3-9(14)13-5-2-1-4-12/h1-2,8H,3-7,12H2,(H,13,14)/b2-1+
InChIKeySGDJQLZZDQVFOT-OWOJBTEDSA-N
XLogP0.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.29
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-difluoroethoxy)propanamide?
The IUPAC name of N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide (CID 103209725) is N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide is NC/C=C/CNC(=O)CCOCC(F)F.
What is the InChIKey of N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is SGDJQLZZDQVFOT-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c10-8(11)7-15-6-3-9(14)13-5-2-1-4-12/h1-2,8H,3-7,12H2,(H,13,14)/b2-1+.
What are the key properties of N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide?
N-[(E)-4-aminobut-2-enyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 222.23 g/mol, XLogP of 0.29, 8 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-difluoroethoxy)propanamide is sourced from PubChem (CID 103209725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).