3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one

C18H19FN2O3 — CID 87958758

IUPAC3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one
SMILESO=C=C(NOCc1ccccc1)C(F)CNOCc1ccccc1
InChIInChI=1S/C18H19FN2O3/c19-17(11-20-23-13-15-7-3-1-4-8-15)18(12-22)21-24-14-16-9-5-2-6-10-16/h1-10,17,20-21H,11,13-14H2
InChIKeyPADRPVNZCXYDNF-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.48
Rot. Bonds10

About 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one

3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one (PubChem CID 87958758) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one.

Molecular Properties

Compound Name3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one
PubChem CID87958758
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one
SMILESO=C=C(NOCc1ccccc1)C(F)CNOCc1ccccc1
InChIInChI=1S/C18H19FN2O3/c19-17(11-20-23-13-15-7-3-1-4-8-15)18(12-22)21-24-14-16-9-5-2-6-10-16/h1-10,17,20-21H,11,13-14H2
InChIKeyPADRPVNZCXYDNF-UHFFFAOYSA-N
XLogP2.48
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one?
The IUPAC name of 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one (CID 87958758) is 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one.
What is the SMILES notation for 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one?
The canonical SMILES for 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one is O=C=C(NOCc1ccccc1)C(F)CNOCc1ccccc1.
What is the InChIKey of 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one?
The InChIKey is PADRPVNZCXYDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-17(11-20-23-13-15-7-3-1-4-8-15)18(12-22)21-24-14-16-9-5-2-6-10-16/h1-10,17,20-21H,11,13-14H2.
What are the key properties of 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one?
3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one has a molecular weight of 330.36 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4-bis(phenylmethoxyamino)but-1-en-1-one is sourced from PubChem (CID 87958758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).