(5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole

C10H8BrF3N2O2 — CID 58653738

IUPAC(5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)OC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C10H8BrF3N2O2/c11-6-1-2-8(15-4-6)9-3-7(18-16-9)5-17-10(12,13)14/h1-2,4,7H,3,5H2/t7-/m0/s1
InChIKeyIKLJYUNIFSPBRI-ZETCQYMHSA-N
MW325.08 g/mol
LogP2.87
Rot. Bonds3

About (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole

(5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 58653738) has the molecular formula C10H8BrF3N2O2 and a molecular weight of 325.08 g/mol. Its IUPAC name is (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole
PubChem CID58653738
Molecular FormulaC10H8BrF3N2O2
Molecular Weight325.08 g/mol
Exact Mass323.97
IUPAC Name(5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)OC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C10H8BrF3N2O2/c11-6-1-2-8(15-4-6)9-3-7(18-16-9)5-17-10(12,13)14/h1-2,4,7H,3,5H2/t7-/m0/s1
InChIKeyIKLJYUNIFSPBRI-ZETCQYMHSA-N
XLogP2.87
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole (CID 58653738) is (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole is FC(F)(F)OC[C@@H]1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is IKLJYUNIFSPBRI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8BrF3N2O2/c11-6-1-2-8(15-4-6)9-3-7(18-16-9)5-17-10(12,13)14/h1-2,4,7H,3,5H2/t7-/m0/s1.
What are the key properties of (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole?
(5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 325.08 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(5-bromo-2-pyridinyl)-5-(trifluoromethoxymethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58653738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).