(E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide

C9H15F2N3O2 — CID 138658289

IUPAC(E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(F)(F)C(N)=O
InChIInChI=1S/C9H15F2N3O2/c1-14(2)5-3-4-7(15)13-6-9(10,11)8(12)16/h3-4H,5-6H2,1-2H3,(H2,12,16)(H,13,15)/b4-3+
InChIKeyOYVDLDKLAGEJEZ-ONEGZZNKSA-N
MW235.23 g/mol
LogP-0.66
Rot. Bonds6

About (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide

(E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide (PubChem CID 138658289) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide
PubChem CID138658289
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name(E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(F)(F)C(N)=O
InChIInChI=1S/C9H15F2N3O2/c1-14(2)5-3-4-7(15)13-6-9(10,11)8(12)16/h3-4H,5-6H2,1-2H3,(H2,12,16)(H,13,15)/b4-3+
InChIKeyOYVDLDKLAGEJEZ-ONEGZZNKSA-N
XLogP-0.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
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)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide (CID 138658289) is (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCC(F)(F)C(N)=O.
What is the InChIKey of (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide?
The InChIKey is OYVDLDKLAGEJEZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c1-14(2)5-3-4-7(15)13-6-9(10,11)8(12)16/h3-4H,5-6H2,1-2H3,(H2,12,16)(H,13,15)/b4-3+.
What are the key properties of (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide?
(E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide has a molecular weight of 235.23 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 138658289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).