3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one

C13H9Cl2F2NO2 — CID 139708190

IUPAC3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one
SMILESO=C(C=CNC=C(Cl)C(=O)C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl2F2NO2/c14-9-3-1-8(2-4-9)11(19)5-6-18-7-10(15)12(20)13(16)17/h1-7,13,18H
InChIKeyWRYLIDWVHVFZOE-UHFFFAOYSA-N
MW320.12 g/mol
LogP3.54
Rot. Bonds6

About 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one

3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one (PubChem CID 139708190) has the molecular formula C13H9Cl2F2NO2 and a molecular weight of 320.12 g/mol. Its IUPAC name is 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one
PubChem CID139708190
Molecular FormulaC13H9Cl2F2NO2
Molecular Weight320.12 g/mol
Exact Mass319.00
IUPAC Name3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one
SMILESO=C(C=CNC=C(Cl)C(=O)C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl2F2NO2/c14-9-3-1-8(2-4-9)11(19)5-6-18-7-10(15)12(20)13(16)17/h1-7,13,18H
InChIKeyWRYLIDWVHVFZOE-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.12
LogP ≤ 53.54
H-Bond Donors ≤ 51
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 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one?
The IUPAC name of 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one (CID 139708190) is 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one?
The canonical SMILES for 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one is O=C(C=CNC=C(Cl)C(=O)C(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one?
The InChIKey is WRYLIDWVHVFZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F2NO2/c14-9-3-1-8(2-4-9)11(19)5-6-18-7-10(15)12(20)13(16)17/h1-7,13,18H.
What are the key properties of 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one?
3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one has a molecular weight of 320.12 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 139708190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).