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

C17H13BrF3NO2 — CID 155344282

IUPAC(5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
SMILESCc1ccc([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF3NO2/c1-10-5-6-11(15-9-16(18)22-24-15)7-14(10)23-13-4-2-3-12(8-13)17(19,20)21/h2-8,15H,9H2,1H3/t15-/m0/s1
InChIKeyYHXGPXSNMGAYSC-HNNXBMFYSA-N
MW400.19 g/mol
LogP5.98
Rot. Bonds3

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

(5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344282) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID155344282
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Name(5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
SMILESCc1ccc([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF3NO2/c1-10-5-6-11(15-9-16(18)22-24-15)7-14(10)23-13-4-2-3-12(8-13)17(19,20)21/h2-8,15H,9H2,1H3/t15-/m0/s1
InChIKeyYHXGPXSNMGAYSC-HNNXBMFYSA-N
XLogP5.98
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.19
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-chloro-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344229
(5R)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344280
(5R)-3-chloro-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344341
(5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344469
(5R)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155732797
(5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344248
(5R)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344534
(5R)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole
CID 166177657
(5S)-3-bromo-5-methyl-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4H-1,2-oxazole
CID 166177658
(5S)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole
CID 155344400
(5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole
CID 155344455
5-(4-Fluoro-3-phenoxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole
CID 71445316

Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole (CID 155344282) is (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole is Cc1ccc([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is YHXGPXSNMGAYSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c1-10-5-6-11(15-9-16(18)22-24-15)7-14(10)23-13-4-2-3-12(8-13)17(19,20)21/h2-8,15H,9H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 400.19 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).