3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C18H13BrCl2F3NO — CID 174722176

IUPAC3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCC(Br)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C18H13BrCl2F3NO/c1-10(19)11-3-2-4-12(5-11)16-9-17(26-25-16,18(22,23)24)13-6-14(20)8-15(21)7-13/h2-8,10H,9H2,1H3
InChIKeyBRKWOGHQHIAKHF-UHFFFAOYSA-N
MW467.11 g/mol
LogP7.03
Rot. Bonds3

About 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 174722176) has the molecular formula C18H13BrCl2F3NO and a molecular weight of 467.11 g/mol. Its IUPAC name is 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID174722176
Molecular FormulaC18H13BrCl2F3NO
Molecular Weight467.11 g/mol
Exact Mass464.95
IUPAC Name3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCC(Br)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C18H13BrCl2F3NO/c1-10(19)11-3-2-4-12(5-11)16-9-17(26-25-16,18(22,23)24)13-6-14(20)8-15(21)7-13/h2-8,10H,9H2,1H3
InChIKeyBRKWOGHQHIAKHF-UHFFFAOYSA-N
XLogP7.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.11
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 174722176) is 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is CC(Br)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is BRKWOGHQHIAKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2F3NO/c1-10(19)11-3-2-4-12(5-11)16-9-17(26-25-16,18(22,23)24)13-6-14(20)8-15(21)7-13/h2-8,10H,9H2,1H3.
What are the key properties of 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 467.11 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 174722176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).