1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine

C21H18Cl3F4N3O — CID 163743066

About 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine

1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine (PubChem CID 163743066) has the molecular formula C21H18Cl3F4N3O and a molecular weight of 510.75 g/mol. Its IUPAC name is 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine.

Molecular Properties

• Compound Name: 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine
• PubChem CID: 163743066
• Molecular Formula: C21H18Cl3F4N3O
• Molecular Weight: 510.75 g/mol
• Exact Mass: 509.05
• IUPAC Name: 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine
• SMILES: CNNC1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C21H18Cl3F4N3O/c1-29-30-14-8-19(25,9-14)12-4-2-11(3-5-12)17-10-20(32-31-17,21(26,27)28)13-6-15(22)18(24)16(23)7-13/h2-7,14,29-30H,8-10H2,1H3
• InChIKey: LJLINIKDTNWPBK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.75
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine?

The IUPAC name of 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine (CID 163743066) is 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine.

What is the SMILES notation for 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine?

The canonical SMILES for 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine is CNNC1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

What is the InChIKey of 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine?

The InChIKey is LJLINIKDTNWPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F4N3O/c1-29-30-14-8-19(25,9-14)12-4-2-11(3-5-12)17-10-20(32-31-17,21(26,27)28)13-6-15(22)18(24)16(23)7-13/h2-7,14,29-30H,8-10H2,1H3.

What are the key properties of 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine?

1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine has a molecular weight of 510.75 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine is sourced from PubChem (CID 163743066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).