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

C16H18BrF3N2O — CID 155353415

IUPAC3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1ccc(CN2CCC(C3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/C16H18BrF3N2O/c17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)16(18,19)20/h1-4,12,14H,5-10H2
InChIKeyPGYSFRYXGVNVIO-UHFFFAOYSA-N
MW391.23 g/mol
LogP4.41
Rot. Bonds3

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

3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155353415) has the molecular formula C16H18BrF3N2O and a molecular weight of 391.23 g/mol. Its IUPAC name is 3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155353415
Molecular FormulaC16H18BrF3N2O
Molecular Weight391.23 g/mol
Exact Mass390.06
IUPAC Name3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1ccc(CN2CCC(C3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/C16H18BrF3N2O/c17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)16(18,19)20/h1-4,12,14H,5-10H2
InChIKeyPGYSFRYXGVNVIO-UHFFFAOYSA-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-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (CID 155353415) is 3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1ccc(CN2CCC(C3CC(Br)=NO3)CC2)cc1.
What is the InChIKey of 3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is PGYSFRYXGVNVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N2O/c17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)16(18,19)20/h1-4,12,14H,5-10H2.
What are the key properties of 3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-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-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155353415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).