5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole

C18H14Cl2F2N2O2 — CID 162152967

IUPAC5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole
SMILESCC1(c2cc(Cl)c(F)c(Cl)c2)ON=C(c2ccc(C3(F)CNC3)cc2)O1
InChIInChI=1S/C18H14Cl2F2N2O2/c1-17(12-6-13(19)15(21)14(20)7-12)25-16(24-26-17)10-2-4-11(5-3-10)18(22)8-23-9-18/h2-7,23H,8-9H2,1H3
InChIKeyZUWGFSYWZUNADP-UHFFFAOYSA-N
MW399.22 g/mol
LogP4.48
Rot. Bonds3

About 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole

5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole (PubChem CID 162152967) has the molecular formula C18H14Cl2F2N2O2 and a molecular weight of 399.22 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole.

Molecular Properties

Compound Name5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole
PubChem CID162152967
Molecular FormulaC18H14Cl2F2N2O2
Molecular Weight399.22 g/mol
Exact Mass398.04
IUPAC Name5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole
SMILESCC1(c2cc(Cl)c(F)c(Cl)c2)ON=C(c2ccc(C3(F)CNC3)cc2)O1
InChIInChI=1S/C18H14Cl2F2N2O2/c1-17(12-6-13(19)15(21)14(20)7-12)25-16(24-26-17)10-2-4-11(5-3-10)18(22)8-23-9-18/h2-7,23H,8-9H2,1H3
InChIKeyZUWGFSYWZUNADP-UHFFFAOYSA-N
XLogP4.48
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole?
The IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole (CID 162152967) is 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole.
What is the SMILES notation for 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole?
The canonical SMILES for 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole is CC1(c2cc(Cl)c(F)c(Cl)c2)ON=C(c2ccc(C3(F)CNC3)cc2)O1.
What is the InChIKey of 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole?
The InChIKey is ZUWGFSYWZUNADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N2O2/c1-17(12-6-13(19)15(21)14(20)7-12)25-16(24-26-17)10-2-4-11(5-3-10)18(22)8-23-9-18/h2-7,23H,8-9H2,1H3.
What are the key properties of 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole?
5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole has a molecular weight of 399.22 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole is sourced from PubChem (CID 162152967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).