3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one

C20H13Cl2F4NO2 — CID 123300171

IUPAC3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one
SMILESO=C(C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F)c1ccc2c(c1)COC21CNC1
InChIInChI=1S/C20H13Cl2F4NO2/c21-15-4-11(5-16(22)18(15)23)14(20(24,25)26)6-17(28)10-1-2-13-12(3-10)7-29-19(13)8-27-9-19/h1-6,27H,7-9H2
InChIKeyAUCPNDSUNNFYJC-UHFFFAOYSA-N
MW446.23 g/mol
LogP5.29
Rot. Bonds3

About 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one

3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one (PubChem CID 123300171) has the molecular formula C20H13Cl2F4NO2 and a molecular weight of 446.23 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one
PubChem CID123300171
Molecular FormulaC20H13Cl2F4NO2
Molecular Weight446.23 g/mol
Exact Mass445.03
IUPAC Name3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one
SMILESO=C(C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F)c1ccc2c(c1)COC21CNC1
InChIInChI=1S/C20H13Cl2F4NO2/c21-15-4-11(5-16(22)18(15)23)14(20(24,25)26)6-17(28)10-1-2-13-12(3-10)7-29-19(13)8-27-9-19/h1-6,27H,7-9H2
InChIKeyAUCPNDSUNNFYJC-UHFFFAOYSA-N
XLogP5.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.23
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-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-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one?
The IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one (CID 123300171) is 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one.
What is the SMILES notation for 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one?
The canonical SMILES for 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one is O=C(C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F)c1ccc2c(c1)COC21CNC1.
What is the InChIKey of 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one?
The InChIKey is AUCPNDSUNNFYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F4NO2/c21-15-4-11(5-16(22)18(15)23)14(20(24,25)26)6-17(28)10-1-2-13-12(3-10)7-29-19(13)8-27-9-19/h1-6,27H,7-9H2.
What are the key properties of 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one?
3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one has a molecular weight of 446.23 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one is sourced from PubChem (CID 123300171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).