3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole

C18H12BrF6NO — CID 25157377

IUPAC3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C18H12BrF6NO/c1-10-7-11(5-6-14(10)19)15-9-16(27-26-15,18(23,24)25)12-3-2-4-13(8-12)17(20,21)22/h2-8H,9H2,1H3
InChIKeyZCTNQBKQSLCKTB-UHFFFAOYSA-N
MW452.19 g/mol
LogP6.36
Rot. Bonds2

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

3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole (PubChem CID 25157377) has the molecular formula C18H12BrF6NO and a molecular weight of 452.19 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole
PubChem CID25157377
Molecular FormulaC18H12BrF6NO
Molecular Weight452.19 g/mol
Exact Mass451.00
IUPAC Name3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C18H12BrF6NO/c1-10-7-11(5-6-14(10)19)15-9-16(27-26-15,18(23,24)25)12-3-2-4-13(8-12)17(20,21)22/h2-8H,9H2,1H3
InChIKeyZCTNQBKQSLCKTB-UHFFFAOYSA-N
XLogP6.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.19
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole (CID 25157377) is 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole is Cc1cc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The InChIKey is ZCTNQBKQSLCKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF6NO/c1-10-7-11(5-6-14(10)19)15-9-16(27-26-15,18(23,24)25)12-3-2-4-13(8-12)17(20,21)22/h2-8H,9H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole has a molecular weight of 452.19 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole is sourced from PubChem (CID 25157377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).