2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide

C18H12BrCl3F3N3O2 — CID 56645335

IUPAC2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide
SMILESO=C(CBr)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C18H12BrCl3F3N3O2/c19-8-16(29)27-26-14-3-9(1-2-13(14)22)15-7-17(30-28-15,18(23,24)25)10-4-11(20)6-12(21)5-10/h1-6,26H,7-8H2,(H,27,29)
InChIKeyANLDKQHQUHHPSG-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.07
Rot. Bonds5

About 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide

2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide (PubChem CID 56645335) has the molecular formula C18H12BrCl3F3N3O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide
PubChem CID56645335
Molecular FormulaC18H12BrCl3F3N3O2
Molecular Weight545.57 g/mol
Exact Mass542.91
IUPAC Name2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide
SMILESO=C(CBr)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C18H12BrCl3F3N3O2/c19-8-16(29)27-26-14-3-9(1-2-13(14)22)15-7-17(30-28-15,18(23,24)25)10-4-11(20)6-12(21)5-10/h1-6,26H,7-8H2,(H,27,29)
InChIKeyANLDKQHQUHHPSG-UHFFFAOYSA-N
XLogP6.07
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide?
The IUPAC name of 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide (CID 56645335) is 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide.
What is the SMILES notation for 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide?
The canonical SMILES for 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide is O=C(CBr)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide?
The InChIKey is ANLDKQHQUHHPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl3F3N3O2/c19-8-16(29)27-26-14-3-9(1-2-13(14)22)15-7-17(30-28-15,18(23,24)25)10-4-11(20)6-12(21)5-10/h1-6,26H,7-8H2,(H,27,29).
What are the key properties of 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide?
2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide has a molecular weight of 545.57 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetohydrazide is sourced from PubChem (CID 56645335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).