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

C18H15BrF3NO2 — CID 166177657

IUPAC(5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole
SMILESCc1ccc([C@@]2(C)CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15BrF3NO2/c1-11-6-7-12(17(2)10-16(19)23-25-17)9-15(11)24-14-5-3-4-13(8-14)18(20,21)22/h3-9H,10H2,1-2H3/t17-/m1/s1
InChIKeyLZJODXPXDUBXIU-QGZVFWFLSA-N
MW414.22 g/mol
LogP6.15
Rot. Bonds3

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

(5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole (PubChem CID 166177657) has the molecular formula C18H15BrF3NO2 and a molecular weight of 414.22 g/mol. Its IUPAC name is (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole
PubChem CID166177657
Molecular FormulaC18H15BrF3NO2
Molecular Weight414.22 g/mol
Exact Mass413.02
IUPAC Name(5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole
SMILESCc1ccc([C@@]2(C)CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15BrF3NO2/c1-11-6-7-12(17(2)10-16(19)23-25-17)9-15(11)24-14-5-3-4-13(8-14)18(20,21)22/h3-9H,10H2,1-2H3/t17-/m1/s1
InChIKeyLZJODXPXDUBXIU-QGZVFWFLSA-N
XLogP6.15
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.22
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole (CID 166177657) is (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole?
The canonical SMILES for (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole is Cc1ccc([C@@]2(C)CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole?
The InChIKey is LZJODXPXDUBXIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15BrF3NO2/c1-11-6-7-12(17(2)10-16(19)23-25-17)9-15(11)24-14-5-3-4-13(8-14)18(20,21)22/h3-9H,10H2,1-2H3/t17-/m1/s1.
What are the key properties of (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole?
(5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole has a molecular weight of 414.22 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole is sourced from PubChem (CID 166177657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).