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

C11H10BrF3N2O2 — CID 58653786

IUPAC(5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C11H10BrF3N2O2/c12-7-1-2-9(16-4-7)10-3-8(19-17-10)5-18-6-11(13,14)15/h1-2,4,8H,3,5-6H2/t8-/m0/s1
InChIKeyDCERTFKXTPYEJE-QMMMGPOBSA-N
MW339.11 g/mol
LogP2.92
Rot. Bonds4

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

(5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 58653786) has the molecular formula C11H10BrF3N2O2 and a molecular weight of 339.11 g/mol. Its IUPAC name is (5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole
PubChem CID58653786
Molecular FormulaC11H10BrF3N2O2
Molecular Weight339.11 g/mol
Exact Mass337.99
IUPAC Name(5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C11H10BrF3N2O2/c12-7-1-2-9(16-4-7)10-3-8(19-17-10)5-18-6-11(13,14)15/h1-2,4,8H,3,5-6H2/t8-/m0/s1
InChIKeyDCERTFKXTPYEJE-QMMMGPOBSA-N
XLogP2.92
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 52.92
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-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole (CID 58653786) is (5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole is FC(F)(F)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of (5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is DCERTFKXTPYEJE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10BrF3N2O2/c12-7-1-2-9(16-4-7)10-3-8(19-17-10)5-18-6-11(13,14)15/h1-2,4,8H,3,5-6H2/t8-/m0/s1.
What are the key properties of (5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole?
(5S)-3-(5-bromo-2-pyridinyl)-5-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 339.11 g/mol, XLogP of 2.92, 4 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-(2,2,2-trifluoroethoxymethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58653786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).