3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C16H8BrCl2F3N2O3 — CID 23159807

IUPAC3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESO=[N+]([O-])c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C16H8BrCl2F3N2O3/c17-12-2-1-8(3-14(12)24(25)26)13-7-15(27-23-13,16(20,21)22)9-4-10(18)6-11(19)5-9/h1-6H,7H2
InChIKeyPRYRCVBBBKZLRB-UHFFFAOYSA-N
MW484.06 g/mol
LogP6.25
Rot. Bonds3

About 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 23159807) has the molecular formula C16H8BrCl2F3N2O3 and a molecular weight of 484.06 g/mol. Its IUPAC name is 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID23159807
Molecular FormulaC16H8BrCl2F3N2O3
Molecular Weight484.06 g/mol
Exact Mass481.90
IUPAC Name3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESO=[N+]([O-])c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C16H8BrCl2F3N2O3/c17-12-2-1-8(3-14(12)24(25)26)13-7-15(27-23-13,16(20,21)22)9-4-10(18)6-11(19)5-9/h1-6H,7H2
InChIKeyPRYRCVBBBKZLRB-UHFFFAOYSA-N
XLogP6.25
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 23159807) is 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is O=[N+]([O-])c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is PRYRCVBBBKZLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrCl2F3N2O3/c17-12-2-1-8(3-14(12)24(25)26)13-7-15(27-23-13,16(20,21)22)9-4-10(18)6-11(19)5-9/h1-6H,7H2.
What are the key properties of 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 484.06 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 23159807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).