3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole

C19H16Cl3FN2O — CID 58079813

IUPAC3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(F)CNC3)cc2)=NO1
InChIInChI=1S/C19H16Cl3FN2O/c1-18(13-6-14(20)17(22)15(21)7-13)8-16(25-26-18)11-2-4-12(5-3-11)19(23)9-24-10-19/h2-7,24H,8-10H2,1H3
InChIKeyOIJGFMWDRHMYAU-UHFFFAOYSA-N
MW413.71 g/mol
LogP5.45
Rot. Bonds3

About 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole

3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole (PubChem CID 58079813) has the molecular formula C19H16Cl3FN2O and a molecular weight of 413.71 g/mol. Its IUPAC name is 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
PubChem CID58079813
Molecular FormulaC19H16Cl3FN2O
Molecular Weight413.71 g/mol
Exact Mass412.03
IUPAC Name3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(F)CNC3)cc2)=NO1
InChIInChI=1S/C19H16Cl3FN2O/c1-18(13-6-14(20)17(22)15(21)7-13)8-16(25-26-18)11-2-4-12(5-3-11)19(23)9-24-10-19/h2-7,24H,8-10H2,1H3
InChIKeyOIJGFMWDRHMYAU-UHFFFAOYSA-N
XLogP5.45
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The IUPAC name of 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole (CID 58079813) is 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The canonical SMILES for 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole is CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(F)CNC3)cc2)=NO1.
What is the InChIKey of 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The InChIKey is OIJGFMWDRHMYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3FN2O/c1-18(13-6-14(20)17(22)15(21)7-13)8-16(25-26-18)11-2-4-12(5-3-11)19(23)9-24-10-19/h2-7,24H,8-10H2,1H3.
What are the key properties of 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole has a molecular weight of 413.71 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole is sourced from PubChem (CID 58079813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).