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

C19H11BrF9NO — CID 25157376

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C19H11BrF9NO/c1-9-4-10(2-3-14(9)20)15-8-16(31-30-15,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h2-7H,8H2,1H3
InChIKeyVAYYLYPSKUJGQM-UHFFFAOYSA-N
MW520.19 g/mol
LogP7.38
Rot. Bonds2

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 25157376) has the molecular formula C19H11BrF9NO and a molecular weight of 520.19 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID25157376
Molecular FormulaC19H11BrF9NO
Molecular Weight520.19 g/mol
Exact Mass518.99
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C19H11BrF9NO/c1-9-4-10(2-3-14(9)20)15-8-16(31-30-15,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h2-7H,8H2,1H3
InChIKeyVAYYLYPSKUJGQM-UHFFFAOYSA-N
XLogP7.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.19
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 25157376) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1cc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is VAYYLYPSKUJGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF9NO/c1-9-4-10(2-3-14(9)20)15-8-16(31-30-15,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h2-7H,8H2,1H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 520.19 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 25157376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).