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

C16H11BrF3NO2 — CID 155344469

IUPAC(5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(Oc2cccc([C@@H]3CC(Br)=NO3)c2)c1
InChIInChI=1S/C16H11BrF3NO2/c17-15-9-14(23-21-15)10-3-1-5-12(7-10)22-13-6-2-4-11(8-13)16(18,19)20/h1-8,14H,9H2/t14-/m0/s1
InChIKeyHXOINKUGARLGBZ-AWEZNQCLSA-N
MW386.17 g/mol
LogP5.67
Rot. Bonds3

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

(5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344469) has the molecular formula C16H11BrF3NO2 and a molecular weight of 386.17 g/mol. Its IUPAC name is (5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID155344469
Molecular FormulaC16H11BrF3NO2
Molecular Weight386.17 g/mol
Exact Mass384.99
IUPAC Name(5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(Oc2cccc([C@@H]3CC(Br)=NO3)c2)c1
InChIInChI=1S/C16H11BrF3NO2/c17-15-9-14(23-21-15)10-3-1-5-12(7-10)22-13-6-2-4-11(8-13)16(18,19)20/h1-8,14H,9H2/t14-/m0/s1
InChIKeyHXOINKUGARLGBZ-AWEZNQCLSA-N
XLogP5.67
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.17
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole (CID 155344469) is (5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1cccc(Oc2cccc([C@@H]3CC(Br)=NO3)c2)c1.
What is the InChIKey of (5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is HXOINKUGARLGBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11BrF3NO2/c17-15-9-14(23-21-15)10-3-1-5-12(7-10)22-13-6-2-4-11(8-13)16(18,19)20/h1-8,14H,9H2/t14-/m0/s1.
What are the key properties of (5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 386.17 g/mol, XLogP of 5.67, 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-[3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).