3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole

C20H13BrF3NO — CID 59510753

IUPAC3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)C1(c2ccccc2)CC(c2ccc(Br)c3ccccc23)=NO1
InChIInChI=1S/C20H13BrF3NO/c21-17-11-10-16(14-8-4-5-9-15(14)17)18-12-19(26-25-18,20(22,23)24)13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyRYJCXPBMIGATNR-UHFFFAOYSA-N
MW420.23 g/mol
LogP6.18
Rot. Bonds2

About 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole

3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 59510753) has the molecular formula C20H13BrF3NO and a molecular weight of 420.23 g/mol. Its IUPAC name is 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID59510753
Molecular FormulaC20H13BrF3NO
Molecular Weight420.23 g/mol
Exact Mass419.01
IUPAC Name3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)C1(c2ccccc2)CC(c2ccc(Br)c3ccccc23)=NO1
InChIInChI=1S/C20H13BrF3NO/c21-17-11-10-16(14-8-4-5-9-15(14)17)18-12-19(26-25-18,20(22,23)24)13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyRYJCXPBMIGATNR-UHFFFAOYSA-N
XLogP6.18
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.23
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole (CID 59510753) is 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole is FC(F)(F)C1(c2ccccc2)CC(c2ccc(Br)c3ccccc23)=NO1.
What is the InChIKey of 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is RYJCXPBMIGATNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3NO/c21-17-11-10-16(14-8-4-5-9-15(14)17)18-12-19(26-25-18,20(22,23)24)13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 420.23 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromonaphthalen-1-yl)-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 59510753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).