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

C19H17BrF3NO — CID 130262107

IUPAC3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C2CC(Cc3cc(C)ccc3Br)=NO2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17BrF3NO/c1-11-3-4-17(20)13(5-11)9-16-10-18(25-24-16)14-6-12(2)7-15(8-14)19(21,22)23/h3-8,18H,9-10H2,1-2H3
InChIKeyWJPWYTIUCKOXIN-UHFFFAOYSA-N
MW412.25 g/mol
LogP6.14
Rot. Bonds3

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

3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 130262107) has the molecular formula C19H17BrF3NO and a molecular weight of 412.25 g/mol. Its IUPAC name is 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID130262107
Molecular FormulaC19H17BrF3NO
Molecular Weight412.25 g/mol
Exact Mass411.04
IUPAC Name3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C2CC(Cc3cc(C)ccc3Br)=NO2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17BrF3NO/c1-11-3-4-17(20)13(5-11)9-16-10-18(25-24-16)14-6-12(2)7-15(8-14)19(21,22)23/h3-8,18H,9-10H2,1-2H3
InChIKeyWJPWYTIUCKOXIN-UHFFFAOYSA-N
XLogP6.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.25
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (CID 130262107) is 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is Cc1cc(C2CC(Cc3cc(C)ccc3Br)=NO2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is WJPWYTIUCKOXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3NO/c1-11-3-4-17(20)13(5-11)9-16-10-18(25-24-16)14-6-12(2)7-15(8-14)19(21,22)23/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 412.25 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methylphenyl)methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 130262107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).