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

C15H16BrF3N2O — CID 166177660

IUPAC3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(CN2CC[C@H](C3CC(Br)=NO3)C2)c1
InChIInChI=1S/C15H16BrF3N2O/c16-14-7-13(22-20-14)11-4-5-21(9-11)8-10-2-1-3-12(6-10)15(17,18)19/h1-3,6,11,13H,4-5,7-9H2/t11-,13?/m0/s1
InChIKeyIVTUIFQTEQOPKN-AMGKYWFPSA-N
MW377.20 g/mol
LogP4.02
Rot. Bonds3

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

3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 166177660) has the molecular formula C15H16BrF3N2O and a molecular weight of 377.20 g/mol. Its IUPAC name is 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole
PubChem CID166177660
Molecular FormulaC15H16BrF3N2O
Molecular Weight377.20 g/mol
Exact Mass376.04
IUPAC Name3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(CN2CC[C@H](C3CC(Br)=NO3)C2)c1
InChIInChI=1S/C15H16BrF3N2O/c16-14-7-13(22-20-14)11-4-5-21(9-11)8-10-2-1-3-12(6-10)15(17,18)19/h1-3,6,11,13H,4-5,7-9H2/t11-,13?/m0/s1
InChIKeyIVTUIFQTEQOPKN-AMGKYWFPSA-N
XLogP4.02
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole (CID 166177660) is 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1cccc(CN2CC[C@H](C3CC(Br)=NO3)C2)c1.
What is the InChIKey of 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is IVTUIFQTEQOPKN-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H16BrF3N2O/c16-14-7-13(22-20-14)11-4-5-21(9-11)8-10-2-1-3-12(6-10)15(17,18)19/h1-3,6,11,13H,4-5,7-9H2/t11-,13?/m0/s1.
What are the key properties of 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 377.20 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 166177660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).