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

C16H18BrF3N2O — CID 155344259

IUPAC3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(CN2CCC[C@@H](C3CC(Br)=NO3)C2)c1
InChIInChI=1S/C16H18BrF3N2O/c17-15-8-14(23-21-15)12-4-2-6-22(10-12)9-11-3-1-5-13(7-11)16(18,19)20/h1,3,5,7,12,14H,2,4,6,8-10H2/t12-,14?/m1/s1
InChIKeyAEBCNMCBIWJGSW-PUODRLBUSA-N
MW391.23 g/mol
LogP4.41
Rot. Bonds3

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

3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344259) has the molecular formula C16H18BrF3N2O and a molecular weight of 391.23 g/mol. Its IUPAC name is 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155344259
Molecular FormulaC16H18BrF3N2O
Molecular Weight391.23 g/mol
Exact Mass390.06
IUPAC Name3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(CN2CCC[C@@H](C3CC(Br)=NO3)C2)c1
InChIInChI=1S/C16H18BrF3N2O/c17-15-8-14(23-21-15)12-4-2-6-22(10-12)9-11-3-1-5-13(7-11)16(18,19)20/h1,3,5,7,12,14H,2,4,6,8-10H2/t12-,14?/m1/s1
InChIKeyAEBCNMCBIWJGSW-PUODRLBUSA-N
XLogP4.41
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole (CID 155344259) is 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1cccc(CN2CCC[C@@H](C3CC(Br)=NO3)C2)c1.
What is the InChIKey of 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is AEBCNMCBIWJGSW-PUODRLBUSA-N. The full InChI is InChI=1S/C16H18BrF3N2O/c17-15-8-14(23-21-15)12-4-2-6-22(10-12)9-11-3-1-5-13(7-11)16(18,19)20/h1,3,5,7,12,14H,2,4,6,8-10H2/t12-,14?/m1/s1.
What are the key properties of 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 391.23 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).